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

C28H34N4O4 — CID 154593749

About trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 154593749) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 154593749
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(N(C)Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H34N4O4/c1-18-12-13-22-23(31(18)28(35)36-3)14-15-24-25(22)29-27(30(2)17-19-8-5-4-6-9-19)32(24)21-11-7-10-20(16-21)26(33)34/h4-6,8-9,14-15,18,20-21H,7,10-13,16-17H2,1-3H3,(H,33,34)/t18-,20+,21+/m0/s1
• InChIKey: LDMLSHJWWCAVGO-CEWLAPEOSA-N
• XLogP: 5.40
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	5.40
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-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 154593749) is trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(N(C)Cc4ccccc4)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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LDMLSHJWWCAVGO-CEWLAPEOSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-18-12-13-22-23(31(18)28(35)36-3)14-15-24-25(22)29-27(30(2)17-19-8-5-4-6-9-19)32(24)21-11-7-10-20(16-21)26(33)34/h4-6,8-9,14-15,18,20-21H,7,10-13,16-17H2,1-3H3,(H,33,34)/t18-,20+,21+/m0/s1.

What are the key properties of trans-(1R,3R)-3-[(7S)-2-[benzyl(methyl)amino]-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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 490.60 g/mol, XLogP of 5.40, 5 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-[benzyl(methyl)amino]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 154593749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).