methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C84H112N12O10 — CID 165082674

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165082674) has the molecular formula C84H112N12O10 and a molecular weight of 1449.89 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165082674
• Molecular Formula: C84H112N12O10
• Molecular Weight: 1449.89 g/mol
• Exact Mass: 1448.86
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCCCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H41N3O4.C28H35N3O2.C27H36N6O4/c1-18-8-13-24-25(31(18)29(34)36-4)14-15-26-28(24)30-27(16-20-9-11-23(35-3)12-10-20)32(26)22-7-5-6-21(17-22)19(2)33;1-19-14-15-23-24(30(19)28(32)33-3)16-17-25-27(23)29-26(18-21-10-6-4-7-11-21)31(25)20(2)22-12-8-5-9-13-22;1-18-4-9-21-22(33(18)27(36)37-2)10-11-23-26(21)30-24(12-15-31-14-3-13-28-31)32(23)16-25(35)29-20-7-5-19(17-34)6-8-20/h14-15,18,20-23H,5-13,16-17H2,1-4H3;4,6-7,10-11,16-17,19-20,22H,5,8-9,12-15,18H2,1-3H3;3,10-11,13-14,18-20,34H,4-9,12,15-17H2,1-2H3,(H,29,35)/t18-,20?,21+,22+,23?;19-,20+;18-,19?,20?/m000/s1
• InChIKey: VJKUUPMGXWDJMM-URBFOBOBSA-N
• XLogP: 15.74
• TPSA: 235.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1449.89
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165082674) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-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-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CC4CCC(OC)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NC3CCC(CO)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCCCC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is VJKUUPMGXWDJMM-URBFOBOBSA-N. The full InChI is InChI=1S/C29H41N3O4.C28H35N3O2.C27H36N6O4/c1-18-8-13-24-25(31(18)29(34)36-4)14-15-26-28(24)30-27(16-20-9-11-23(35-3)12-10-20)32(26)22-7-5-6-21(17-22)19(2)33;1-19-14-15-23-24(30(19)28(32)33-3)16-17-25-27(23)29-26(18-21-10-6-4-7-11-21)31(25)20(2)22-12-8-5-9-13-22;1-18-4-9-21-22(33(18)27(36)37-2)10-11-23-26(21)30-24(12-15-31-14-3-13-28-31)32(23)16-25(35)29-20-7-5-19(17-34)6-8-20/h14-15,18,20-23H,5-13,16-17H2,1-4H3;4,6-7,10-11,16-17,19-20,22H,5,8-9,12-15,18H2,1-3H3;3,10-11,13-14,18-20,34H,4-9,12,15-17H2,1-2H3,(H,29,35)/t18-,20?,21+,22+,23?;19-,20+;18-,19?,20?/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1449.89 g/mol, XLogP of 15.74, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(4-methoxycyclohexyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[(1R)-1-cyclohexylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[4-(hydroxymethyl)cyclohexyl]amino]-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165082674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).