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

C29H35N3O5 — CID 170942812

IUPACtrans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](C)[C@@H](O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H35N3O5/c1-17-12-13-22-23(31(17)29(36)37-3)14-15-24-25(22)30-27(18(2)26(33)19-8-5-4-6-9-19)32(24)21-11-7-10-20(16-21)28(34)35/h4-6,8-9,14-15,17-18,20-21,26,33H,7,10-13,16H2,1-3H3,(H,34,35)/t17-,18-,20+,21+,26+/m0/s1
InChIKeyMOHNOQZUOQAGGB-STMGLCSRSA-N
MW505.62 g/mol
LogP5.60
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 170942812) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID170942812
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](C)[C@@H](O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H35N3O5/c1-17-12-13-22-23(31(17)29(36)37-3)14-15-24-25(22)30-27(18(2)26(33)19-8-5-4-6-9-19)32(24)21-11-7-10-20(16-21)28(34)35/h4-6,8-9,14-15,17-18,20-21,26,33H,7,10-13,16H2,1-3H3,(H,34,35)/t17-,18-,20+,21+,26+/m0/s1
InChIKeyMOHNOQZUOQAGGB-STMGLCSRSA-N
XLogP5.60
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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

Related Compounds

trans-(1R,3R)-3-[2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174208273
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710640
(1S)-3-[(7R)-2-[(R)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 164710643
trans-(1R,3R)-3-[(7S)-2-(2-hydroxy-1-phenylethyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210084
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 170942797
trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174208278
trans-(1R,3R)-3-[2-[(1R)-1-cyclohexyloxyethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174206227
trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138479330
3-[(7S)-6-acetyl-2-[hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 155138044
trans-(1R,3R)-3-[2-[(R)-(3-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174232382
trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 153224828
cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 170942788

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 170942812) is trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-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@@H](C)[C@@H](O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MOHNOQZUOQAGGB-STMGLCSRSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-17-12-13-22-23(31(17)29(36)37-3)14-15-24-25(22)30-27(18(2)26(33)19-8-5-4-6-9-19)32(24)21-11-7-10-20(16-21)28(34)35/h4-6,8-9,14-15,17-18,20-21,26,33H,7,10-13,16H2,1-3H3,(H,34,35)/t17-,18-,20+,21+,26+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170942812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).