methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H100ClN13O9 — CID 164953733

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164953733) has the molecular formula C82H100ClN13O9 and a molecular weight of 1447.24 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164953733
• Molecular Formula: C82H100ClN13O9
• Molecular Weight: 1447.24 g/mol
• Exact Mass: 1445.75
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CCNCC4)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H34N4O2.C27H31ClN4O3.C27H35N5O4/c1-19-8-9-22-23(31(19)27(33)34-2)10-11-24-26(22)30-25(16-20-6-4-3-5-7-20)32(24)21-17-28(18-21)12-14-29-15-13-28;1-16-7-10-22-23(31(16)27(34)35-3)11-12-24-26(22)30-25(14-20-9-8-19(28)15-29-20)32(24)21-6-4-5-18(13-21)17(2)33;1-19-7-8-21-22(32(19)27(34)35-3)9-10-23-26(21)28-24(11-14-30-13-5-4-6-25(30)33)31(23)16-15-29(2)20-12-17-36-18-20/h3-7,10-11,19,21,29H,8-9,12-18H2,1-2H3;8-9,11-12,15-16,18,21H,4-7,10,13-14H2,1-3H3;4-6,9-10,13,19-20H,7-8,11-12,14-18H2,1-3H3/t19-;16-,18+,21+;19-,20-/m000/s1
• InChIKey: AWNZABJOYUNVTI-CPADRNFSSA-N
• XLogP: 14.21
• TPSA: 218.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.24
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164953733) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-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-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN(C)[C@H]3CCOC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CC4(CCNCC4)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is AWNZABJOYUNVTI-CPADRNFSSA-N. The full InChI is InChI=1S/C28H34N4O2.C27H31ClN4O3.C27H35N5O4/c1-19-8-9-22-23(31(19)27(33)34-2)10-11-24-26(22)30-25(16-20-6-4-3-5-7-20)32(24)21-17-28(18-21)12-14-29-15-13-28;1-16-7-10-22-23(31(16)27(34)35-3)11-12-24-26(22)30-25(14-20-9-8-19(28)15-29-20)32(24)21-6-4-5-18(13-21)17(2)33;1-19-7-8-21-22(32(19)27(34)35-3)9-10-23-26(21)28-24(11-14-30-13-5-4-6-25(30)33)31(23)16-15-29(2)20-12-17-36-18-20/h3-7,10-11,19,21,29H,8-9,12-18H2,1-2H3;8-9,11-12,15-16,18,21H,4-7,10,13-14H2,1-3H3;4-6,9-10,13,19-20H,7-8,11-12,14-18H2,1-3H3/t19-;16-,18+,21+;19-,20-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1447.24 g/mol, XLogP of 14.21, 14 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(5-chloro-2-pyridinyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(7-azaspiro[3.5]nonan-2-yl)-2-benzyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[methyl-[(3S)-oxolan-3-yl]amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164953733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).