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

C29H35N3O5 — CID 170942796

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

(2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (PubChem CID 170942796) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• PubChem CID: 170942796
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C[C@H](C(=O)O)c4ccccc4)n3[C@H]3CCC[C@H](OC)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H35N3O5/c1-18-12-13-22-24(31(18)29(35)37-3)14-15-25-27(22)30-26(32(25)20-10-7-11-21(16-20)36-2)17-23(28(33)34)19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20-21,23H,7,10-13,16-17H2,1-3H3,(H,33,34)/t18-,20-,21-,23-/m0/s1
• InChIKey: YIYMPLNTIXEHOR-ROQCDXFCSA-N
• XLogP: 5.48
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The IUPAC name of (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid (CID 170942796) is (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid.

What is the SMILES notation for (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The canonical SMILES for (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-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](OC)C3)c2CC[C@@H]1C.

What is the InChIKey of (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

The InChIKey is YIYMPLNTIXEHOR-ROQCDXFCSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-18-12-13-22-24(31(18)29(35)37-3)14-15-25-27(22)30-26(32(25)20-10-7-11-21(16-20)36-2)17-23(28(33)34)19-8-5-4-6-9-19/h4-6,8-9,14-15,18,20-21,23H,7,10-13,16-17H2,1-3H3,(H,33,34)/t18-,20-,21-,23-/m0/s1.

What are the key properties of (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid?

(2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-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 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(7S)-6-methoxycarbonyl-3-[(1S,3S)-3-methoxycyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-2-yl]-2-phenylpropanoic acid is sourced from PubChem (CID 170942796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).