methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

C32H28N4O6S — CID 102448511

IUPACmethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C32H28N4O6S/c1-17-10-12-19(13-11-17)43(38,39)36-24-16-25(40-3)21-14-15-23(34-28(21)31(24)41-4)29-30-26(18(2)27(35-29)32(37)42-5)20-8-6-7-9-22(20)33-30/h6-16,33,36H,1-5H3
InChIKeySSSWAXVACVQYCE-UHFFFAOYSA-N
MW596.67 g/mol
LogP6.15
Rot. Bonds7

About methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 102448511) has the molecular formula C32H28N4O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID102448511
Molecular FormulaC32H28N4O6S
Molecular Weight596.67 g/mol
Exact Mass596.17
IUPAC Namemethyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C
InChIInChI=1S/C32H28N4O6S/c1-17-10-12-19(13-11-17)43(38,39)36-24-16-25(40-3)21-14-15-23(34-28(21)31(24)41-4)29-30-26(18(2)27(35-29)32(37)42-5)20-8-6-7-9-22(20)33-30/h6-16,33,36H,1-5H3
InChIKeySSSWAXVACVQYCE-UHFFFAOYSA-N
XLogP6.15
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate (CID 102448511) is methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is COC(=O)c1nc(-c2ccc3c(OC)cc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3n2)c2[nH]c3ccccc3c2c1C.
What is the InChIKey of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is SSSWAXVACVQYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O6S/c1-17-10-12-19(13-11-17)43(38,39)36-24-16-25(40-3)21-14-15-23(34-28(21)31(24)41-4)29-30-26(18(2)27(35-29)32(37)42-5)20-8-6-7-9-22(20)33-30/h6-16,33,36H,1-5H3.
What are the key properties of methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate?
methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 596.67 g/mol, XLogP of 6.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5,8-dimethoxy-7-[(4-methylphenyl)sulfonylamino]quinolin-2-yl]-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 102448511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).