methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

C38H32N4O8S2 — CID 45028275

IUPACmethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)c(OC)cc3cc2CO)n1
InChIInChI=1S/C38H32N4O8S2/c1-22-9-13-26(14-10-22)51(45,46)42(52(47,48)27-15-11-23(2)12-16-27)33-20-31-24(18-34(33)49-3)17-25(21-43)35(40-31)37-36-29(19-32(41-37)38(44)50-4)28-7-5-6-8-30(28)39-36/h5-20,39,43H,21H2,1-4H3
InChIKeyRJLZRLDSQQXPBY-UHFFFAOYSA-N
MW736.83 g/mol
LogP6.42
Rot. Bonds9

About methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 45028275) has the molecular formula C38H32N4O8S2 and a molecular weight of 736.83 g/mol. Its IUPAC name is methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID45028275
Molecular FormulaC38H32N4O8S2
Molecular Weight736.83 g/mol
Exact Mass736.17
IUPAC Namemethyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)c(OC)cc3cc2CO)n1
InChIInChI=1S/C38H32N4O8S2/c1-22-9-13-26(14-10-22)51(45,46)42(52(47,48)27-15-11-23(2)12-16-27)33-20-31-24(18-34(33)49-3)17-25(21-43)35(40-31)37-36-29(19-32(41-37)38(44)50-4)28-7-5-6-8-30(28)39-36/h5-20,39,43H,21H2,1-4H3
InChIKeyRJLZRLDSQQXPBY-UHFFFAOYSA-N
XLogP6.42
TPSA168.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

Yjxkhtvftqcfgf-uhfffaoysa-
CID 50936666
US20250188078, Ref. PA2-2
CID 169185929
Methyl 6-[bis-(4-methylphenyl)sulfonylamino]-7-methoxy-12-oxo-3,13,23-triazahexacyclo[11.10.1.02,11.04,9.014,19.020,24]tetracosa-1(24),2(11),3,5,7,9,14,16,18,20,22-undecaene-22-carboxylate
CID 45028276
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-4-ethyl-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 45028690
ethyl 6-(methanesulfonamido)-5-methoxy-1H-indole-2-carboxylate;6-(methanesulfonamido)-5-methoxy-1H-indole-2-carboxylic acid
CID 161905165
US20250188078, Ref. PA74
CID 176780718
5-methoxy-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-1H-indole-2-carboxylic acid
CID 1841928
ethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 71527183
methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 71527184
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-[[tert-butyl(diphenyl)silyl]oxymethyl]quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 101865076
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)quinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 101865077
methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 102448511

Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate (CID 45028275) is methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1cc2c([nH]c3ccccc32)c(-c2nc3cc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)c(OC)cc3cc2CO)n1.
What is the InChIKey of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is RJLZRLDSQQXPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O8S2/c1-22-9-13-26(14-10-22)51(45,46)42(52(47,48)27-15-11-23(2)12-16-27)33-20-31-24(18-34(33)49-3)17-25(21-43)35(40-31)37-36-29(19-32(41-37)38(44)50-4)28-7-5-6-8-30(28)39-36/h5-20,39,43H,21H2,1-4H3.
What are the key properties of methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 736.83 g/mol, XLogP of 6.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[bis-(4-methylphenyl)sulfonylamino]-3-(hydroxymethyl)-6-methoxyquinolin-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 45028275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).