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

C28H33N3O5 — CID 142546147

IUPAC(1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Oc4ccccc4)n3C3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-26(18(2)36-21-10-5-4-6-11-21)31(24)20-9-7-8-19(16-20)27(32)33/h4-6,10-11,14-15,17-20H,7-9,12-13,16H2,1-3H3,(H,32,33)/t17-,18?,19+,20?/m0/s1
InChIKeyCNKPKJKOYIATHW-LHQJTOJGSA-N
MW491.59 g/mol
LogP5.90
Rot. Bonds5

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

(1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 142546147) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID142546147
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name(1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc(C(C)Oc4ccccc4)n3C3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-26(18(2)36-21-10-5-4-6-11-21)31(24)20-9-7-8-19(16-20)27(32)33/h4-6,10-11,14-15,17-20H,7-9,12-13,16H2,1-3H3,(H,32,33)/t17-,18?,19+,20?/m0/s1
InChIKeyCNKPKJKOYIATHW-LHQJTOJGSA-N
XLogP5.90
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 142546147) is (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Oc4ccccc4)n3C3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CNKPKJKOYIATHW-LHQJTOJGSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-12-13-22-23(30(17)28(34)35-3)14-15-24-25(22)29-26(18(2)36-21-10-5-4-6-11-21)31(24)20-9-7-8-19(16-20)27(32)33/h4-6,10-11,14-15,17-20H,7-9,12-13,16H2,1-3H3,(H,32,33)/t17-,18?,19+,20?/m0/s1.
What are the key properties of (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
(1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 491.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-(1-phenoxyethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).