trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C29H35N5O4 — CID 174212187

IUPACtrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5c(n4)CCCC5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C29H35N5O4/c1-17-10-11-21-24(33(17)29(37)38-2)12-13-25-27(21)32-26(34(25)20-7-5-6-18(14-20)28(35)36)15-19-16-30-22-8-3-4-9-23(22)31-19/h12-13,16-18,20H,3-11,14-15H2,1-2H3,(H,35,36)/t17?,18-,20-/m1/s1
InChIKeyJKKQEUVAOJAFJX-PGDXBAMXSA-N
MW517.63 g/mol
LogP5.02
Rot. Bonds4

About trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174212187) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174212187
Molecular FormulaC29H35N5O4
Molecular Weight517.63 g/mol
Exact Mass517.27
IUPAC Nametrans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5c(n4)CCCC5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C29H35N5O4/c1-17-10-11-21-24(33(17)29(37)38-2)12-13-25-27(21)32-26(34(25)20-7-5-6-18(14-20)28(35)36)15-19-16-30-22-8-3-4-9-23(22)31-19/h12-13,16-18,20H,3-11,14-15H2,1-2H3,(H,35,36)/t17?,18-,20-/m1/s1
InChIKeyJKKQEUVAOJAFJX-PGDXBAMXSA-N
XLogP5.02
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174212187) is trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4cnc5c(n4)CCCC5)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.
What is the InChIKey of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JKKQEUVAOJAFJX-PGDXBAMXSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-17-10-11-21-24(33(17)29(37)38-2)12-13-25-27(21)32-26(34(25)20-7-5-6-18(14-20)28(35)36)15-19-16-30-22-8-3-4-9-23(22)31-19/h12-13,16-18,20H,3-11,14-15H2,1-2H3,(H,35,36)/t17?,18-,20-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 517.63 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[6-methoxycarbonyl-7-methyl-2-(5,6,7,8-tetrahydroquinoxalin-2-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174212187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).