methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C29H40N4O4 — CID 165079486

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165079486) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165079486
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CN4CCC(C)(C)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H40N4O4/c1-18-9-10-22-23(32(18)28(36)37-5)11-12-24-27(22)30-25(17-31-14-13-29(3,4)16-26(31)35)33(24)21-8-6-7-20(15-21)19(2)34/h11-12,18,20-21H,6-10,13-17H2,1-5H3/t18-,20+,21+/m0/s1
• InChIKey: NJDSEFMZNTWOHJ-CEWLAPEOSA-N
• XLogP: 5.41
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165079486) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CN4CCC(C)(C)CC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is NJDSEFMZNTWOHJ-CEWLAPEOSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-18-9-10-22-23(32(18)28(36)37-5)11-12-24-27(22)30-25(17-31-14-13-29(3,4)16-26(31)35)33(24)21-8-6-7-20(15-21)19(2)34/h11-12,18,20-21H,6-10,13-17H2,1-5H3/t18-,20+,21+/m0/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4,4-dimethyl-2-oxopiperidin-1-yl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165079486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).