5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one

C142H178BrN25O16 — CID 167540780

IUPAC5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)Nc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)C.CC1(C(=O)N2CCC(n3cc(Nc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(C(=O)O)CCC1.COc1ccc(CNc2ccc(Br)c3cccc(C=O)c23)cc1.COc1ccc(CNc2ccc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c3cccc(C=O)c23)cc1.O=C1Nc2ccc(Nc3cnn(C4CCNCC4)c3)c3cccc1c23.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C32H37N5O4.C25H27N5O2.C24H29N5O3.C19H16BrNO2.C19H19N5O.C13H22N4O2.C6H10O2.C4H10.4H2/c1-32(2,3)41-31(39)36-16-14-25(15-17-36)37-20-24(19-34-37)35-28-12-13-29(30-23(21-38)6-5-7-27(28)30)33-18-22-8-10-26(40-4)11-9-22;1-25(10-3-11-25)24(32)29-12-8-17(9-13-29)30-15-16(14-26-30)27-20-6-7-21-22-18(20)4-2-5-19(22)23(31)28-21;1-24(2,3)32-23(31)29-11-9-15(10-12-29)26-14-16(13-25)27-19-7-8-20-21-17(19)5-4-6-18(21)22(30)28-20;1-23-15-7-5-13(6-8-15)11-21-18-10-9-17(20)16-4-2-3-14(12-22)19(16)18;25-19-15-3-1-2-14-16(4-5-17(23-19)18(14)15)22-12-10-21-24(11-12)13-6-8-20-9-7-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-6(5(7)8)3-2-4-6;1-4(2)3;;;;/h5-13,19-21,25,33,35H,14-18H2,1-4H3;2,4-7,14-15,17,27H,3,8-13H2,1H3,(H,28,31);4-8,13-15,27H,9-12,25H2,1-3H3,(H,28,30);2-10,12,21H,11H2,1H3;1-5,10-11,13,20,22H,6-9H2,(H,23,25);8-9,11H,4-7,14H2,1-3H3;2-4H2,1H3,(H,7,8);4H,1-3H3;4*1H/b;;16-13?,26-14+;;;;;;;;;
InChIKeyZIDKNJSZRISVLB-WJEVWQFGSA-N
MW2571.05 g/mol
LogP29.82
Rot. Bonds26

About 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one

5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one (PubChem CID 167540780) has the molecular formula C142H178BrN25O16 and a molecular weight of 2571.05 g/mol. Its IUPAC name is 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one
PubChem CID167540780
Molecular FormulaC142H178BrN25O16
Molecular Weight2571.05 g/mol
Exact Mass2568.31
IUPAC Name5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)Nc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)C.CC1(C(=O)N2CCC(n3cc(Nc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(C(=O)O)CCC1.COc1ccc(CNc2ccc(Br)c3cccc(C=O)c23)cc1.COc1ccc(CNc2ccc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c3cccc(C=O)c23)cc1.O=C1Nc2ccc(Nc3cnn(C4CCNCC4)c3)c3cccc1c23.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C32H37N5O4.C25H27N5O2.C24H29N5O3.C19H16BrNO2.C19H19N5O.C13H22N4O2.C6H10O2.C4H10.4H2/c1-32(2,3)41-31(39)36-16-14-25(15-17-36)37-20-24(19-34-37)35-28-12-13-29(30-23(21-38)6-5-7-27(28)30)33-18-22-8-10-26(40-4)11-9-22;1-25(10-3-11-25)24(32)29-12-8-17(9-13-29)30-15-16(14-26-30)27-20-6-7-21-22-18(20)4-2-5-19(22)23(31)28-21;1-24(2,3)32-23(31)29-11-9-15(10-12-29)26-14-16(13-25)27-19-7-8-20-21-17(19)5-4-6-18(21)22(30)28-20;1-23-15-7-5-13(6-8-15)11-21-18-10-9-17(20)16-4-2-3-14(12-22)19(16)18;25-19-15-3-1-2-14-16(4-5-17(23-19)18(14)15)22-12-10-21-24(11-12)13-6-8-20-9-7-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-6(5(7)8)3-2-4-6;1-4(2)3;;;;/h5-13,19-21,25,33,35H,14-18H2,1-4H3;2,4-7,14-15,17,27H,3,8-13H2,1H3,(H,28,31);4-8,13-15,27H,9-12,25H2,1-3H3,(H,28,30);2-10,12,21H,11H2,1H3;1-5,10-11,13,20,22H,6-9H2,(H,23,25);8-9,11H,4-7,14H2,1-3H3;2-4H2,1H3,(H,7,8);4H,1-3H3;4*1H/b;;16-13?,26-14+;;;;;;;;;
InChIKeyZIDKNJSZRISVLB-WJEVWQFGSA-N
XLogP29.82
TPSA506.02 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds26
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002571.05
LogP ≤ 529.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[1-[1-(cubane-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;cubane-1-carboxylic acid;deuterio(fluoro)methane;3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)amino]benzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 167578278
6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-methylamino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(methylamino)pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[methyl-(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[methyl(phenylmethoxycarbonyl)amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-(phenylmethoxycarbonylamino)pyrazol-1-yl]piperidine-1-carboxylate;molecular hydrogen
CID 167591397
6-bromo-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;tert-butyl 4-(4-amino-3-chloropyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[3-chloro-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;6-[(3-chloro-1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid
CID 167598014
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)cyclopropyl]pyrazol-1-yl]piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde;3-[6-[1-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[2-oxo-6-[1-(1-piperidin-4-ylpyrazol-4-yl)cyclopropyl]benzo[cd]indol-1-yl]piperidine-2,6-dione;6-[1-(1-piperidin-4-ylpyrazol-4-yl)cyclopropyl]-1H-benzo[cd]indol-2-one;hydrochloride
CID 167611037
3-bromopiperidine-2,6-dione;1-[(4-methoxyphenyl)methyl]-6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167624107
1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine
CID 167677504
3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[[1-[(4-methoxyphenyl)methyl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(3-chloro-1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carbaldehyde;hydrochloride
CID 167700150
3-bromopiperidine-2,6-dione;tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-(chloromethyl)-1H-benzo[cd]indol-2-one;4-iodo-1H-pyrazole;1-[(4-methoxyphenyl)methyl]-6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]benzo[cd]indol-2-one;6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;3-[6-[[4-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]pyrazol-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperazin-1-yl]methanone;molecular hydrogen;oxane;1-(1H-pyrazol-4-yl)piperazine;hydrochloride
CID 167712047

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one?
The IUPAC name of 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one (CID 167540780) is 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one is CC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)Nc2ccc3c4c(cccc24)C(=O)N3)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)C.CC1(C(=O)N2CCC(n3cc(Nc4ccc5c6c(cccc46)C(=O)N5)cn3)CC2)CCC1.CC1(C(=O)O)CCC1.COc1ccc(CNc2ccc(Br)c3cccc(C=O)c23)cc1.COc1ccc(CNc2ccc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)c3cccc(C=O)c23)cc1.O=C1Nc2ccc(Nc3cnn(C4CCNCC4)c3)c3cccc1c23.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one?
The InChIKey is ZIDKNJSZRISVLB-WJEVWQFGSA-N. The full InChI is InChI=1S/C32H37N5O4.C25H27N5O2.C24H29N5O3.C19H16BrNO2.C19H19N5O.C13H22N4O2.C6H10O2.C4H10.4H2/c1-32(2,3)41-31(39)36-16-14-25(15-17-36)37-20-24(19-34-37)35-28-12-13-29(30-23(21-38)6-5-7-27(28)30)33-18-22-8-10-26(40-4)11-9-22;1-25(10-3-11-25)24(32)29-12-8-17(9-13-29)30-15-16(14-26-30)27-20-6-7-21-22-18(20)4-2-5-19(22)23(31)28-21;1-24(2,3)32-23(31)29-11-9-15(10-12-29)26-14-16(13-25)27-19-7-8-20-21-17(19)5-4-6-18(21)22(30)28-20;1-23-15-7-5-13(6-8-15)11-21-18-10-9-17(20)16-4-2-3-14(12-22)19(16)18;25-19-15-3-1-2-14-16(4-5-17(23-19)18(14)15)22-12-10-21-24(11-12)13-6-8-20-9-7-13;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;1-6(5(7)8)3-2-4-6;1-4(2)3;;;;/h5-13,19-21,25,33,35H,14-18H2,1-4H3;2,4-7,14-15,17,27H,3,8-13H2,1H3,(H,28,31);4-8,13-15,27H,9-12,25H2,1-3H3,(H,28,30);2-10,12,21H,11H2,1H3;1-5,10-11,13,20,22H,6-9H2,(H,23,25);8-9,11H,4-7,14H2,1-3H3;2-4H2,1H3,(H,7,8);4H,1-3H3;4*1H/b;;16-13?,26-14+;;;;;;;;;.
What are the key properties of 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one?
5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one has a molecular weight of 2571.05 g/mol, XLogP of 29.82, 26 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-[(4-methoxyphenyl)methylamino]naphthalene-1-carbaldehyde;tert-butyl 4-[[3-amino-2-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]prop-2-enylidene]amino]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-formyl-4-[(4-methoxyphenyl)methylamino]naphthalen-1-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;2-methylpropane;molecular hydrogen;6-[(1-piperidin-4-ylpyrazol-4-yl)amino]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 167540780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).