methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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

C82H102N14O11 — CID 165044007

About methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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 165044007) has the molecular formula C82H102N14O11 and a molecular weight of 1459.80 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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: 165044007
• Molecular Formula: C82H102N14O11
• Molecular Weight: 1459.80 g/mol
• Exact Mass: 1458.79
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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)n3CC(=O)NCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(OC)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCN[C@H](C)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H37N3O5.C26H33N7O4.C26H32N4O2/c1-18-6-12-23-24(32(18)30(35)38-5)13-14-25-29(23)31-28(17-20-7-15-26(36-3)27(16-20)37-4)33(25)22-10-8-21(9-11-22)19(2)34;1-18-6-7-19-20(33(18)26(36)37-2)8-9-21-25(19)29-22(10-15-31-14-5-11-28-31)32(21)17-23(34)27-16-24(35)30-12-3-4-13-30;1-17-15-20(13-14-27-17)30-23-12-11-22-21(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)16-19-7-5-4-6-8-19/h7,13-16,18,21-22H,6,8-12,17H2,1-5H3;5,8-9,11,14,18H,3-4,6-7,10,12-13,15-17H2,1-2H3,(H,27,34);4-8,11-12,17-18,20,27H,9-10,13-16H2,1-3H3/t18-,21?,22?;18-;17-,18+,20+/m001/s1
• InChIKey: OPCCHOLOQOWZPD-ADPOBQIWSA-N
• XLogP: 12.84
• TPSA: 256.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.80
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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 165044007) is methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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)n3CC(=O)NCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccc(OC)c(OC)c4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCN[C@H](C)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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 OPCCHOLOQOWZPD-ADPOBQIWSA-N. The full InChI is InChI=1S/C30H37N3O5.C26H33N7O4.C26H32N4O2/c1-18-6-12-23-24(32(18)30(35)38-5)13-14-25-29(23)31-28(17-20-7-15-26(36-3)27(16-20)37-4)33(25)22-10-8-21(9-11-22)19(2)34;1-18-6-7-19-20(33(18)26(36)37-2)8-9-21-25(19)29-22(10-15-31-14-5-11-28-31)32(21)17-23(34)27-16-24(35)30-12-3-4-13-30;1-17-15-20(13-14-27-17)30-23-12-11-22-21(10-9-18(2)29(22)26(31)32-3)25(23)28-24(30)16-19-7-5-4-6-8-19/h7,13-16,18,21-22H,6,8-12,17H2,1-5H3;5,8-9,11,14,18H,3-4,6-7,10,12-13,15-17H2,1-2H3,(H,27,34);4-8,11-12,17-18,20,27H,9-10,13-16H2,1-3H3/t18-,21?,22?;18-;17-,18+,20+/m001/s1.

What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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 1459.80 g/mol, XLogP of 12.84, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(2R,4S)-2-methylpiperidin-4-yl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-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 165044007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).