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

C27H31ClN4O4 — CID 161034862

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 161034862) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 161034862
• Molecular Formula: C27H31ClN4O4
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.20
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H31ClN4O4/c1-15-7-9-20-22(31(15)27(35)36-3)11-12-23-24(20)30-26(25(34)21-10-8-18(28)14-29-21)32(23)19-6-4-5-17(13-19)16(2)33/h8,10-12,14-15,17,19,25,34H,4-7,9,13H2,1-3H3/t15-,17+,19+,25-/m0/s1
• InChIKey: NSWRFTGRARLBEC-HYOFNTEASA-N
• XLogP: 5.39
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 161034862) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-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-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccc(Cl)cn4)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-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is NSWRFTGRARLBEC-HYOFNTEASA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-15-7-9-20-22(31(15)27(35)36-3)11-12-23-24(20)30-26(25(34)21-10-8-18(28)14-29-21)32(23)19-6-4-5-17(13-19)16(2)33/h8,10-12,14-15,17,19,25,34H,4-7,9,13H2,1-3H3/t15-,17+,19+,25-/m0/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 511.02 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(S)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 161034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).