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

C30H35N3O5 — CID 138479592

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

2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (PubChem CID 138479592) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
• PubChem CID: 138479592
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C5CC5)cc4)n3C3CCCOC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H35N3O5/c1-18-5-12-23-25(32(18)30(36)37-2)13-14-26-28(23)31-27(33(26)22-4-3-15-38-17-22)16-24(29(34)35)21-10-8-20(9-11-21)19-6-7-19/h8-11,13-14,18-19,22,24H,3-7,12,15-17H2,1-2H3,(H,34,35)/t18-,22?,24?/m0/s1
• InChIKey: ABCDCNDBVDJGAX-IYHNFFKESA-N
• XLogP: 5.58
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?

The IUPAC name of 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid (CID 138479592) is 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid.

What is the SMILES notation for 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?

The canonical SMILES for 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is COC(=O)N1c2ccc3c(nc(CC(C(=O)O)c4ccc(C5CC5)cc4)n3C3CCCOC3)c2CC[C@@H]1C.

What is the InChIKey of 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?

The InChIKey is ABCDCNDBVDJGAX-IYHNFFKESA-N. The full InChI is InChI=1S/C30H35N3O5/c1-18-5-12-23-25(32(18)30(36)37-2)13-14-26-28(23)31-27(33(26)22-4-3-15-38-17-22)16-24(29(34)35)21-10-8-20(9-11-21)19-6-7-19/h8-11,13-14,18-19,22,24H,3-7,12,15-17H2,1-2H3,(H,34,35)/t18-,22?,24?/m0/s1.

What are the key properties of 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid?

2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid has a molecular weight of 517.63 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclopropylphenyl)-3-[(7S)-6-methoxycarbonyl-7-methyl-3-(oxan-3-yl)-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]propanoic acid is sourced from PubChem (CID 138479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).