(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

C27H32N4O3 — CID 174208051

IUPAC(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(CCc2ccccc2)n3C2CCC(C(N)=O)CC2)N1C(=O)O
InChIInChI=1S/C27H32N4O3/c1-17-7-13-21-22(30(17)27(33)34)14-15-23-25(21)29-24(16-8-18-5-3-2-4-6-18)31(23)20-11-9-19(10-12-20)26(28)32/h2-6,14-15,17,19-20H,7-13,16H2,1H3,(H2,28,32)(H,33,34)/t17-,19?,20?/m0/s1
InChIKeySMBBLBUPLXBFJC-KKXNLOMOSA-N
MW460.58 g/mol
LogP4.86
Rot. Bonds5

About (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid

(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (PubChem CID 174208051) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
PubChem CID174208051
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
SMILESC[C@H]1CCc2c(ccc3c2nc(CCc2ccccc2)n3C2CCC(C(N)=O)CC2)N1C(=O)O
InChIInChI=1S/C27H32N4O3/c1-17-7-13-21-22(30(17)27(33)34)14-15-23-25(21)29-24(16-8-18-5-3-2-4-6-18)31(23)20-11-9-19(10-12-20)26(28)32/h2-6,14-15,17,19-20H,7-13,16H2,1H3,(H2,28,32)(H,33,34)/t17-,19?,20?/m0/s1
InChIKeySMBBLBUPLXBFJC-KKXNLOMOSA-N
XLogP4.86
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid with MolForge

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Related Compounds

(7S)-3,7-dimethyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472476
(7S)-3-(4-carboxycyclohexyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 142545674
2-benzyl-7-methyl-3-pyrrolidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211915
(7S)-2-benzyl-7-methyl-3-[(2R,4R)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174207737
2-benzyl-7-methyl-3-piperidin-3-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 174211213
4-[6-methoxycarbonyl-7-methyl-2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174211379
(7S)-3-[(3S)-7-azaspiro[3.5]nonan-3-yl]-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472607
(7S)-2-benzyl-7-methyl-3-[(3R)-1-(2H-tetrazol-5-yl)piperidin-3-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid
CID 138472712
methyl (7S)-3-(azetidin-3-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479153
4-[2-[(3-cyanophenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210725
4-[6-methoxycarbonyl-7-methyl-2-[2-(3-methylpyrazol-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 174210932
methyl 3-[2-(dimethylamino)ethyl]-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
CID 138479419

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The IUPAC name of (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid (CID 174208051) is (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid.
What is the SMILES notation for (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The canonical SMILES for (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is C[C@H]1CCc2c(ccc3c2nc(CCc2ccccc2)n3C2CCC(C(N)=O)CC2)N1C(=O)O.
What is the InChIKey of (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
The InChIKey is SMBBLBUPLXBFJC-KKXNLOMOSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17-7-13-21-22(30(17)27(33)34)14-15-23-25(21)29-24(16-8-18-5-3-2-4-6-18)31(23)20-11-9-19(10-12-20)26(28)32/h2-6,14-15,17,19-20H,7-13,16H2,1H3,(H2,28,32)(H,33,34)/t17-,19?,20?/m0/s1.
What are the key properties of (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid?
(7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid has a molecular weight of 460.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(4-carbamoylcyclohexyl)-7-methyl-2-(2-phenylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylic acid is sourced from PubChem (CID 174208051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).