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

C28H33N3O5 — CID 154593638

IUPAC4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](C)Oc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-9-14-22-23(30(17)28(34)35-3)15-16-24-25(22)29-26(18(2)36-21-7-5-4-6-8-21)31(24)20-12-10-19(11-13-20)27(32)33/h4-8,15-20H,9-14H2,1-3H3,(H,32,33)/t17-,18-,19?,20?/m0/s1
InChIKeyZECXHJZIVFQVHV-VCAKUFKGSA-N
MW491.59 g/mol
LogP5.90
Rot. Bonds5

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593638) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID154593638
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@H](C)Oc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-9-14-22-23(30(17)28(34)35-3)15-16-24-25(22)29-26(18(2)36-21-7-5-4-6-8-21)31(24)20-12-10-19(11-13-20)27(32)33/h4-8,15-20H,9-14H2,1-3H3,(H,32,33)/t17-,18-,19?,20?/m0/s1
InChIKeyZECXHJZIVFQVHV-VCAKUFKGSA-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 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-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 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593638) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@H](C)Oc4ccccc4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.
What is the InChIKey of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZECXHJZIVFQVHV-VCAKUFKGSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-9-14-22-23(30(17)28(34)35-3)15-16-24-25(22)29-26(18(2)36-21-7-5-4-6-8-21)31(24)20-12-10-19(11-13-20)27(32)33/h4-8,15-20H,9-14H2,1-3H3,(H,32,33)/t17-,18-,19?,20?/m0/s1.
What are the key properties of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-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 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(1S)-1-phenoxyethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).