3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H33N3O3 — CID 142546330

IUPAC3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(C)(O)Cc2ccccc2)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C27H33N3O3/c1-17-11-12-21-22(28-17)13-14-23-24(21)29-26(27(2,33)16-18-7-4-3-5-8-18)30(23)20-10-6-9-19(15-20)25(31)32/h3-5,7-8,13-14,17,19-20,28,33H,6,9-12,15-16H2,1-2H3,(H,31,32)/t17-,19?,20?,27?/m0/s1
InChIKeyMNGWVJYVIFBBGO-UEACXGAESA-N
MW447.58 g/mol
LogP5.05
Rot. Bonds5

About 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142546330) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142546330
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(C(C)(O)Cc2ccccc2)n3C2CCCC(C(=O)O)C2)N1
InChIInChI=1S/C27H33N3O3/c1-17-11-12-21-22(28-17)13-14-23-24(21)29-26(27(2,33)16-18-7-4-3-5-8-18)30(23)20-10-6-9-19(15-20)25(31)32/h3-5,7-8,13-14,17,19-20,28,33H,6,9-12,15-16H2,1-2H3,(H,31,32)/t17-,19?,20?,27?/m0/s1
InChIKeyMNGWVJYVIFBBGO-UEACXGAESA-N
XLogP5.05
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3-[(7S)-7-methyl-2-[1-(oxan-4-yl)propan-2-yl]-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545949
3-[(7S)-2-[1,3-dihydro-2-benzofuran-4-yl(hydroxy)methyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142546137
3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 142545566
[3-[(7S)-2-benzyl-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclobutyl]methanediol
CID 142546108
trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593749
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-[(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-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 154593782
(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
3-(2-phenylbenzo[e]indol-3-yl)cyclohexane-1-carboxylic acid
CID 59214637

Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142546330) is 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(C(C)(O)Cc2ccccc2)n3C2CCCC(C(=O)O)C2)N1.
What is the InChIKey of 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MNGWVJYVIFBBGO-UEACXGAESA-N. The full InChI is InChI=1S/C27H33N3O3/c1-17-11-12-21-22(28-17)13-14-23-24(21)29-26(27(2,33)16-18-7-4-3-5-8-18)30(23)20-10-6-9-19(15-20)25(31)32/h3-5,7-8,13-14,17,19-20,28,33H,6,9-12,15-16H2,1-2H3,(H,31,32)/t17-,19?,20?,27?/m0/s1.
What are the key properties of 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 447.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-2-(2-hydroxy-1-phenylpropan-2-yl)-7-methyl-6,7,8,9-tetrahydroimidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142546330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).