tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid

C65H74BCl4N15O5 — CID 160725485

IUPACtert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid
SMILESC.CB(O)N1CCNCC1.COc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(Cl)cc23)cc1.COc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1.Clc1ccc2nc(N3CCNCC3)c3[nH]ncc3c2c1
InChIInChI=1S/C27H30ClN5O3.C18H13Cl2N3O.C14H14ClN5.C5H13BN2O.CH4/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18;1-24-13-5-2-11(3-6-13)9-23-10-15-14-8-12(19)4-7-16(14)21-18(20)17(15)22-23;15-9-1-2-12-10(7-9)11-8-17-19-13(11)14(18-12)20-5-3-16-4-6-20;1-6(9)8-4-2-7-3-5-8;/h5-10,15,17H,11-14,16H2,1-4H3;2-8,10H,9H2,1H3;1-2,7-8,16H,3-6H2,(H,17,19);7,9H,2-5H2,1H3;1H4
InChIKeyRTQOYHPHZNWSQX-UHFFFAOYSA-N
MW1298.03 g/mol
LogP12.11
Rot. Bonds9

About tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid

tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid (PubChem CID 160725485) has the molecular formula C65H74BCl4N15O5 and a molecular weight of 1298.03 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid.

Molecular Properties

Compound Nametert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid
PubChem CID160725485
Molecular FormulaC65H74BCl4N15O5
Molecular Weight1298.03 g/mol
Exact Mass1295.48
IUPAC Nametert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid
SMILESC.CB(O)N1CCNCC1.COc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(Cl)cc23)cc1.COc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1.Clc1ccc2nc(N3CCNCC3)c3[nH]ncc3c2c1
InChIInChI=1S/C27H30ClN5O3.C18H13Cl2N3O.C14H14ClN5.C5H13BN2O.CH4/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18;1-24-13-5-2-11(3-6-13)9-23-10-15-14-8-12(19)4-7-16(14)21-18(20)17(15)22-23;15-9-1-2-12-10(7-9)11-8-17-19-13(11)14(18-12)20-5-3-16-4-6-20;1-6(9)8-4-2-7-3-5-8;/h5-10,15,17H,11-14,16H2,1-4H3;2-8,10H,9H2,1H3;1-2,7-8,16H,3-6H2,(H,17,19);7,9H,2-5H2,1H3;1H4
InChIKeyRTQOYHPHZNWSQX-UHFFFAOYSA-N
XLogP12.11
TPSA205.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.03
LogP ≤ 512.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid with MolForge

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Related Compounds

Tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate
CID 58476047
tert-butyl 5-methyl-2-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate;4-[4-(5-chloro-2-methoxy-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 135313126
2-Methoxyethyl 6-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-(2-pyrazol-1-ylethoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[2-(triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methoxyethyl 6-chloro-1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 157064022
8-chloro-2-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-c]quinoline;8-chloro-4-(4-methylpiperazin-1-yl)-3H-pyrazolo[5,4-c]quinoline;methane
CID 157222752
4-N-[6-(4-amino-4-methylpiperidin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;4-N-[6-(4-amino-4-methylpiperidin-1-yl)-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridine-2,4-diamine;tert-butyl N-[1-[3-amino-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate;tert-butyl N-[1-[3-[(2,3-dichloro-4-pyridinyl)amino]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 157734612
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-8-methoxy-3H-pyrazolo[5,4-c]quinolin-4-amine;4-chloro-8-methoxy-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline
CID 157950665
8-chloro-2-[(4-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-c]quinoline;8-chloro-4-(4-methylpiperazin-1-yl)-3H-pyrazolo[5,4-c]quinoline
CID 158529668
5-chloro-1-(oxan-2-yl)-7-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridine;5-chloro-7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridine;1-(oxan-2-yl)-7-(4-phenoxyphenyl)-5-piperidin-1-ylpyrazolo[3,4-c]pyridine;7-(4-phenoxyphenyl)-5-piperazin-1-yl-1H-pyrazolo[3,4-c]pyridine;bis(1-[4-[7-(4-phenoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-5-yl]piperazin-1-yl]prop-2-en-1-one)
CID 159070149
5-bromo-4,6-dichloropyrimidine;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[(5-bromo-6-chloropyrimidin-4-yl)amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[6-chloro-5-(5-phenoxyindazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[6-[(4-methoxyphenyl)methylamino]-5-(5-phenoxyindazol-1-yl)pyrimidin-4-yl]amino]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;5-phenoxy-1H-indazole
CID 159143805
1-[3-Amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea;1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea;3-tert-butyl-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-ethyl-6-phenylpyrazin-2-amine;5-(8-chloroquinolin-6-yl)-3-methyl-6-phenylpyrazin-2-amine
CID 159254230
1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea;1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-(oxan-4-ylmethyl)urea
CID 159749323
4-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;N-(3-chlorophenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 159986193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid?
The IUPAC name of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid (CID 160725485) is tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid.
What is the SMILES notation for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid?
The canonical SMILES for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid is C.CB(O)N1CCNCC1.COc1ccc(Cn2cc3c(n2)c(Cl)nc2ccc(Cl)cc23)cc1.COc1ccc(Cn2cc3c(n2)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2ccc(Cl)cc23)cc1.Clc1ccc2nc(N3CCNCC3)c3[nH]ncc3c2c1.
What is the InChIKey of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid?
The InChIKey is RTQOYHPHZNWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3.C18H13Cl2N3O.C14H14ClN5.C5H13BN2O.CH4/c1-27(2,3)36-26(34)32-13-11-31(12-14-32)25-24-22(21-15-19(28)7-10-23(21)29-25)17-33(30-24)16-18-5-8-20(35-4)9-6-18;1-24-13-5-2-11(3-6-13)9-23-10-15-14-8-12(19)4-7-16(14)21-18(20)17(15)22-23;15-9-1-2-12-10(7-9)11-8-17-19-13(11)14(18-12)20-5-3-16-4-6-20;1-6(9)8-4-2-7-3-5-8;/h5-10,15,17H,11-14,16H2,1-4H3;2-8,10H,9H2,1H3;1-2,7-8,16H,3-6H2,(H,17,19);7,9H,2-5H2,1H3;1H4.
What are the key properties of tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid?
tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid has a molecular weight of 1298.03 g/mol, XLogP of 12.11, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinolin-4-yl]piperazine-1-carboxylate;8-chloro-4-piperazin-1-yl-3H-pyrazolo[5,4-c]quinoline;4,8-dichloro-2-[(4-methoxyphenyl)methyl]pyrazolo[3,4-c]quinoline;methane;methyl(piperazin-1-yl)borinic acid is sourced from PubChem (CID 160725485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).