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

C26H31N5O4 — CID 153067196

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153067196) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 153067196
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Nc4ccnc(C)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H31N5O4/c1-15-14-18(12-13-27-15)28-25-29-23-20-9-4-16(2)30(26(34)35-3)21(20)10-11-22(23)31(25)19-7-5-17(6-8-19)24(32)33/h10-14,16-17,19H,4-9H2,1-3H3,(H,32,33)(H,27,28,29)/t16-,17?,19?/m0/s1
• InChIKey: VKPWWSGEOIOMHS-MUYFXNHWSA-N
• XLogP: 5.21
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153067196) is 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Nc4ccnc(C)c4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

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

The InChIKey is VKPWWSGEOIOMHS-MUYFXNHWSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-15-14-18(12-13-27-15)28-25-29-23-20-9-4-16(2)30(26(34)35-3)21(20)10-11-22(23)31(25)19-7-5-17(6-8-19)24(32)33/h10-14,16-17,19H,4-9H2,1-3H3,(H,32,33)(H,27,28,29)/t16-,17?,19?/m0/s1.

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

4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-6-methoxycarbonyl-7-methyl-2-[(2-methyl-4-pyridinyl)amino]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153067196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).