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

C27H36N4O5 — CID 174211527

IUPACtrans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(=O)NC4CCCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C27H36N4O5/c1-16-11-12-20-21(30(16)27(35)36-2)13-14-22-23(20)29-24(25(32)28-18-8-4-3-5-9-18)31(22)19-10-6-7-17(15-19)26(33)34/h13-14,16-19H,3-12,15H2,1-2H3,(H,28,32)(H,33,34)/t16?,17-,19-/m1/s1
InChIKeyNHYWJBHDFJNICL-DOGRWBMSSA-N
MW496.61 g/mol
LogP4.82
Rot. Bonds4

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

trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174211527) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID174211527
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametrans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(=O)NC4CCCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
InChIInChI=1S/C27H36N4O5/c1-16-11-12-20-21(30(16)27(35)36-2)13-14-22-23(20)29-24(25(32)28-18-8-4-3-5-9-18)31(22)19-10-6-7-17(15-19)26(33)34/h13-14,16-19H,3-12,15H2,1-2H3,(H,28,32)(H,33,34)/t16?,17-,19-/m1/s1
InChIKeyNHYWJBHDFJNICL-DOGRWBMSSA-N
XLogP4.82
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-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-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174211527) is trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-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-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(=O)NC4CCCCC4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.
What is the InChIKey of trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NHYWJBHDFJNICL-DOGRWBMSSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-16-11-12-20-21(30(16)27(35)36-2)13-14-22-23(20)29-24(25(32)28-18-8-4-3-5-9-18)31(22)19-10-6-7-17(15-19)26(33)34/h13-14,16-19H,3-12,15H2,1-2H3,(H,28,32)(H,33,34)/t16?,17-,19-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-(cyclohexylcarbamoyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174211527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).