tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one

C98H108N16O12 — CID 167705414

IUPACtert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(C)(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.CC(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2.CC(c1cnn(C2CCNCC2)c1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H30N4O4.C26H30N4O3.C25H26N4O4.C21H22N4O/c1-25(2,3)34-24(32)29-12-10-17(11-13-29)30-15-16(14-27-30)26(4,33)20-8-9-21-22-18(20)6-5-7-19(22)23(31)28-21;1-16(19-8-9-22-23-20(19)6-5-7-21(23)24(31)28-22)17-14-27-30(15-17)18-10-12-29(13-11-18)25(32)33-26(2,3)4;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;1-13(14-11-23-25(12-14)15-7-9-22-10-8-15)16-5-6-19-20-17(16)3-2-4-18(20)21(26)24-19/h5-9,14-15,17,33H,10-13H2,1-4H3,(H,28,31);5-9,14-16,18H,10-13H2,1-4H3,(H,28,31);4-8,13-14,16,30H,9-12H2,1-3H3;2-6,11-13,15,22H,7-10H2,1H3,(H,24,26)
InChIKeyPKKRBDJZLGEEQJ-UHFFFAOYSA-N
MW1702.04 g/mol
LogP16.82
Rot. Bonds11

About tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one

tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one (PubChem CID 167705414) has the molecular formula C98H108N16O12 and a molecular weight of 1702.04 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one
PubChem CID167705414
Molecular FormulaC98H108N16O12
Molecular Weight1702.04 g/mol
Exact Mass1700.83
IUPAC Nametert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(C(C)(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.CC(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2.CC(c1cnn(C2CCNCC2)c1)c1ccc2c3c(cccc13)C(=O)N2
InChIInChI=1S/C26H30N4O4.C26H30N4O3.C25H26N4O4.C21H22N4O/c1-25(2,3)34-24(32)29-12-10-17(11-13-29)30-15-16(14-27-30)26(4,33)20-8-9-21-22-18(20)6-5-7-19(22)23(31)28-21;1-16(19-8-9-22-23-20(19)6-5-7-21(23)24(31)28-22)17-14-27-30(15-17)18-10-12-29(13-11-18)25(32)33-26(2,3)4;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;1-13(14-11-23-25(12-14)15-7-9-22-10-8-15)16-5-6-19-20-17(16)3-2-4-18(20)21(26)24-19/h5-9,14-15,17,33H,10-13H2,1-4H3,(H,28,31);5-9,14-16,18H,10-13H2,1-4H3,(H,28,31);4-8,13-14,16,30H,9-12H2,1-3H3;2-6,11-13,15,22H,7-10H2,1H3,(H,24,26)
InChIKeyPKKRBDJZLGEEQJ-UHFFFAOYSA-N
XLogP16.82
TPSA329.65 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001702.04
LogP ≤ 516.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one with MolForge

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Related Compounds

3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[difluoro-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167582521
3-(6-amino-2-oxobenzo[cd]indol-1-yl)piperidine-2,6-dione;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-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-hydroxymethyl]pyrazol-1-yl]piperidine-1-carboxylate;N-tert-butyl-4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-N-methylpiperidine-1-carboxamide;3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167628914
tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155194543
tert-butyl (3R)-3-[2-[2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrol-3-yl]-2-oxoethyl]piperidine-1-carboxylate;2,4-dimethyl-5-[(Z)-[2-oxo-5-(1-phenylpyrazol-4-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;(3Z)-3-[[3,5-dimethyl-4-[2-[(3R)-piperidin-3-yl]acetyl]-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 157646759
3-amino-3-deuteriopiperidine-2,6-dione;tert-butyl 4-[4-[[[2-(3-deuterio-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[[2-[(3S)-3-deuterio-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[[2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]phthalic acid
CID 157826935
1,2-Dimethyl-3-propan-2-ylindole-5-carboxylic acid;1,5-dimethyl-7-propan-2-ylindole-2-carboxylic acid;1-[4-[(3-ethyl-1-methylindol-5-yl)methyl]piperazin-1-yl]ethanone;1-methyl-5-[(4-methylpiperazin-1-yl)methyl]-3-propan-2-ylindole;1-methyl-3-propan-2-ylindazole-4-carboxylic acid;1-methyl-3-propan-2-ylindole-6-carboxamide;bis(7-propan-2-yl-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid)
CID 158234166
CID 158490958
CID 158490958
Tert-butyl 3-amino-5-phenylpiperidine-1-carboxylate;tert-butyl 3-[2-(1-methyl-3-pyridin-4-ylindazol-5-yl)-2-oxoethyl]-5-phenylpiperidine-1-carboxylate;deuterio(fluoro)methane;1-methyl-3-pyridin-4-ylindazole-5-carboxylic acid
CID 160377525
4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1,5-dimethylindazole-6-carboxylic acid;4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,5-dimethylindazole-6-carboxamide;methyl 4-amino-1,5-dimethylindazole-6-carboxylate;methyl 4-[[4-(dimethylamino)cyclohexyl]amino]-1,5-dimethylindazole-6-carboxylate;methyl 4-[[4-(dimethylamino)cyclohexyl]-ethylamino]-1,5-dimethylindazole-6-carboxylate
CID 160507854
5-[[2-(Dimethylamino)acetyl]amino]-1-methyl-7-propan-2-ylindole-3-carboxylic acid;5-[3-(dimethylamino)propanoylamino]-1-methyl-7-propan-2-ylindole-3-carboxylic acid;1,5-dimethyl-7-propan-2-ylindole-2-carboxamide;1-methyl-5-[(4-methylpiperazin-1-yl)methyl]-7-propan-2-ylindole-2-carboxylic acid;1-methyl-5-(1-methylpyrazol-3-yl)-3-propan-2-ylindole;1-(2-piperidin-1-ylethyl)-3-propan-2-ylindole-5-carboxylic acid;7-propan-2-yl-1-(1-pyridin-2-ylethyl)indole-2-carboxylic acid;7-propan-2-yl-1-(pyridin-2-ylmethyl)indole-2-carboxamide
CID 160787515
tert-butyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;4-cyclohexylaniline;1-(4-cyclohexylphenyl)indazole-7-carboxamide;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxylic acid
CID 161555347
N-cyano-3-[[1-[4-(dimethylamino)butyl]-5-methylindazol-3-yl]methyl]pyridine-4-carboxamide;N-cyano-3-[[5-methyl-1-(2-methylpropyl)indazol-3-yl]methyl]pyridine-4-carboxamide;N-cyano-3-[[5-methyl-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxamide;3-[[5-methyl-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid
CID 161663278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one (CID 167705414) is tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one is CC(C)(C)OC(=O)N1CCC(n2cc(C(C)(O)c3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C(O)=c3ccc4nc(=O)c5cccc3c45)cn2)CC1.CC(c1cnn(C2CCN(C(=O)OC(C)(C)C)CC2)c1)c1ccc2c3c(cccc13)C(=O)N2.CC(c1cnn(C2CCNCC2)c1)c1ccc2c3c(cccc13)C(=O)N2.
What is the InChIKey of tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one?
The InChIKey is PKKRBDJZLGEEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C26H30N4O3.C25H26N4O4.C21H22N4O/c1-25(2,3)34-24(32)29-12-10-17(11-13-29)30-15-16(14-27-30)26(4,33)20-8-9-21-22-18(20)6-5-7-19(22)23(31)28-21;1-16(19-8-9-22-23-20(19)6-5-7-21(23)24(31)28-22)17-14-27-30(15-17)18-10-12-29(13-11-18)25(32)33-26(2,3)4;1-25(2,3)33-24(32)28-11-9-16(10-12-28)29-14-15(13-26-29)22(30)18-7-8-20-21-17(18)5-4-6-19(21)23(31)27-20;1-13(14-11-23-25(12-14)15-7-9-22-10-8-15)16-5-6-19-20-17(16)3-2-4-18(20)21(26)24-19/h5-9,14-15,17,33H,10-13H2,1-4H3,(H,28,31);5-9,14-16,18H,10-13H2,1-4H3,(H,28,31);4-8,13-14,16,30H,9-12H2,1-3H3;2-6,11-13,15,22H,7-10H2,1H3,(H,24,26).
What are the key properties of tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one?
tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one has a molecular weight of 1702.04 g/mol, XLogP of 16.82, 11 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 167705414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).