3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid

C28H33N3O5 — CID 147174962

IUPAC3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc(C)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-6-4-7-19(14-17)22(27(32)33)15-25-29-26-21-10-9-18(2)30(28(34)35-3)23(21)11-12-24(26)31(25)20-8-5-13-36-16-20/h4,6-7,11-12,14,18,20,22H,5,8-10,13,15-16H2,1-3H3,(H,32,33)/t18-,20?,22?/m0/s1
InChIKeyBYLNFQLFYKZJNW-NLMOZGTASA-N
MW491.59 g/mol
LogP5.01
Rot. Bonds5

About 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid

3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid (PubChem CID 147174962) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid
PubChem CID147174962
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid
SMILESCOC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc(C)c4)n3C3CCCOC3)c2CC[C@@H]1C
InChIInChI=1S/C28H33N3O5/c1-17-6-4-7-19(14-17)22(27(32)33)15-25-29-26-21-10-9-18(2)30(28(34)35-3)23(21)11-12-24(26)31(25)20-8-5-13-36-16-20/h4,6-7,11-12,14,18,20,22H,5,8-10,13,15-16H2,1-3H3,(H,32,33)/t18-,20?,22?/m0/s1
InChIKeyBYLNFQLFYKZJNW-NLMOZGTASA-N
XLogP5.01
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 ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid (CID 147174962) is 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4cccc(C)c4)n3C3CCCOC3)c2CC[C@@H]1C.
What is the InChIKey of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?
The InChIKey is BYLNFQLFYKZJNW-NLMOZGTASA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17-6-4-7-19(14-17)22(27(32)33)15-25-29-26-21-10-9-18(2)30(28(34)35-3)23(21)11-12-24(26)31(25)20-8-5-13-36-16-20/h4,6-7,11-12,14,18,20,22H,5,8-10,13,15-16H2,1-3H3,(H,32,33)/t18-,20?,22?/m0/s1.
What are the key properties of 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid?
3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 147174962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).