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

C28H38N4O5 — CID 170942788

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

cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 170942788) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 170942788
• Molecular Formula: C28H38N4O5
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.28
• IUPAC Name: cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](C)CN4CCCCC4=O)n3[C@@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H38N4O5/c1-17(16-30-14-5-4-9-24(30)33)26-29-25-21-11-10-18(2)31(28(36)37-3)22(21)12-13-23(25)32(26)20-8-6-7-19(15-20)27(34)35/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+/m0/s1
• InChIKey: PEYCCFBAPYGGOX-LWYYNNOASA-N
• XLogP: 4.88
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 170942788) is cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc([C@@H](C)CN4CCCCC4=O)n3[C@@H]3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.

What is the InChIKey of cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is PEYCCFBAPYGGOX-LWYYNNOASA-N. The full InChI is InChI=1S/C28H38N4O5/c1-17(16-30-14-5-4-9-24(30)33)26-29-25-21-11-10-18(2)31(28(36)37-3)22(21)12-13-23(25)32(26)20-8-6-7-19(15-20)27(34)35/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,34,35)/t17-,18-,19-,20+/m0/s1.

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

cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 510.64 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2S)-1-(2-oxopiperidin-1-yl)propan-2-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 170942788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).