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

C29H35N3O5 — CID 164514105

IUPAC(2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@H](CO)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H35N3O5/c1-18-11-12-22-24(31(18)29(36)37-2)13-14-25-27(22)30-26(32(25)21-10-6-7-19(15-21)17-33)16-23(28(34)35)20-8-4-3-5-9-20/h3-5,8-9,13-14,18-19,21,23,33H,6-7,10-12,15-17H2,1-2H3,(H,34,35)/t18-,19-,21+,23+/m0/s1
InChIKeyZJMMUZVTMRQJEC-SQXWHWBNSA-N
MW505.62 g/mol
LogP5.08
Rot. Bonds6

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

(2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 164514105) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
PubChem CID164514105
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@H](CO)C3)c2CC[C@@H]1C
InChIInChI=1S/C29H35N3O5/c1-18-11-12-22-24(31(18)29(36)37-2)13-14-25-27(22)30-26(32(25)21-10-6-7-19(15-21)17-33)16-23(28(34)35)20-8-4-3-5-9-20/h3-5,8-9,13-14,18-19,21,23,33H,6-7,10-12,15-17H2,1-2H3,(H,34,35)/t18-,19-,21+,23+/m0/s1
InChIKeyZJMMUZVTMRQJEC-SQXWHWBNSA-N
XLogP5.08
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The IUPAC name of (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 164514105) is (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.
What is the SMILES notation for (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The canonical SMILES for (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is COC(=O)N1c2ccc3c(nc(C[C@@H](C(=O)O)c4ccccc4)n3[C@@H]3CCC[C@H](CO)C3)c2CC[C@@H]1C.
What is the InChIKey of (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
The InChIKey is ZJMMUZVTMRQJEC-SQXWHWBNSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-11-12-22-24(31(18)29(36)37-2)13-14-25-27(22)30-26(32(25)21-10-6-7-19(15-21)17-33)16-23(28(34)35)20-8-4-3-5-9-20/h3-5,8-9,13-14,18-19,21,23,33H,6-7,10-12,15-17H2,1-2H3,(H,34,35)/t18-,19-,21+,23+/m0/s1.
What are the key properties of (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?
(2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(7S)-3-[(1R,3S)-3-(hydroxymethyl)cyclohexyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 164514105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).