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

C27H29N3O5 — CID 138479330

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

trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479330) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138479330
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(=O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H29N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h3-5,7-8,13-14,16,18-19H,6,9-12,15H2,1-2H3,(H,32,33)/t16-,18+,19+/m0/s1
• InChIKey: OPPOJMZMKVHFTL-QXAKKESOSA-N
• XLogP: 4.99
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479330) is trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(=O)c4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is OPPOJMZMKVHFTL-QXAKKESOSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h3-5,7-8,13-14,16,18-19H,6,9-12,15H2,1-2H3,(H,32,33)/t16-,18+,19+/m0/s1.

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

trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(7S)-2-benzoyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).