methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C81H99N15O10 — CID 164952376

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164952376) has the molecular formula C81H99N15O10 and a molecular weight of 1442.78 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164952376
• Molecular Formula: C81H99N15O10
• Molecular Weight: 1442.78 g/mol
• Exact Mass: 1441.77
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc5[nH]ccc5c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H34N4O3.C26H35N7O3.C25H30N4O4/c1-18-7-9-24-26(33(18)30(36)37-3)11-12-27-29(24)32-28(16-20-8-10-25-22(15-20)13-14-31-25)34(27)23-6-4-5-21(17-23)19(2)35;1-19-6-7-20-21(33(19)26(35)36-2)8-9-22-25(20)29-23(10-16-31-15-5-11-28-31)32(22)17-12-27-18-24(34)30-13-3-4-14-30;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h8,10-15,18,21,23,31H,4-7,9,16-17H2,1-3H3;5,8-9,11,15,19,27H,3-4,6-7,10,12-14,16-18H2,1-2H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t18-,21+,23+;19-;16-,17+,18+/m000/s1
• InChIKey: ASEPREVKUNAYQV-VLUFPJPJSA-N
• XLogP: 12.56
• TPSA: 267.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1442.78
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164952376) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-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-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCNCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc5[nH]ccc5c4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ASEPREVKUNAYQV-VLUFPJPJSA-N. The full InChI is InChI=1S/C30H34N4O3.C26H35N7O3.C25H30N4O4/c1-18-7-9-24-26(33(18)30(36)37-3)11-12-27-29(24)32-28(16-20-8-10-25-22(15-20)13-14-31-25)34(27)23-6-4-5-21(17-23)19(2)35;1-19-6-7-20-21(33(19)26(35)36-2)8-9-22-25(20)29-23(10-16-31-15-5-11-28-31)32(22)17-12-27-18-24(34)30-13-3-4-14-30;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h8,10-15,18,21,23,31H,4-7,9,16-17H2,1-3H3;5,8-9,11,15,19,27H,3-4,6-7,10,12-14,16-18H2,1-2H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t18-,21+,23+;19-;16-,17+,18+/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1442.78 g/mol, XLogP of 12.56, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(1H-indol-5-ylmethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164952376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).