methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H101N17O8 — CID 164950248

About methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164950248) has the molecular formula C80H101N17O8 and a molecular weight of 1428.80 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-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)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164950248
• Molecular Formula: C80H101N17O8
• Molecular Weight: 1428.80 g/mol
• Exact Mass: 1427.80
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4cc(C(C)C)cn4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H37N5O3.C27H34N4O2.C25H30N8O3/c1-17(2)21-14-29-31(15-21)16-26-30-27-23-11-6-18(3)32(28(35)36-5)24(23)12-13-25(27)33(26)22-9-7-20(8-10-22)19(4)34;1-18-9-10-22-23(30(18)27(32)33-3)11-12-24-26(22)29-25(17-20-7-5-4-6-8-20)31(24)19(2)21-13-15-28-16-14-21;1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)29-22(9-12-31-11-4-10-27-31)32(21)16-23(34)26-13-18-14-28-30(2)15-18/h12-15,17-18,20,22H,6-11,16H2,1-5H3;4-8,11-12,18-19,21,28H,9-10,13-17H2,1-3H3;4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,34)/t18-,20?,22?;18-,19+;17-/m000/s1
• InChIKey: AKTLPOZAEXYPBG-HGZQBBAVSA-N
• XLogP: 13.16
• TPSA: 253.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.80
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-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)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164950248) is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-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)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-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)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)NCc3cnn(C)c3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H](C)C3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4cc(C(C)C)cn4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is AKTLPOZAEXYPBG-HGZQBBAVSA-N. The full InChI is InChI=1S/C28H37N5O3.C27H34N4O2.C25H30N8O3/c1-17(2)21-14-29-31(15-21)16-26-30-27-23-11-6-18(3)32(28(35)36-5)24(23)12-13-25(27)33(26)22-9-7-20(8-10-22)19(4)34;1-18-9-10-22-23(30(18)27(32)33-3)11-12-24-26(22)29-25(17-20-7-5-4-6-8-20)31(24)19(2)21-13-15-28-16-14-21;1-17-5-6-19-20(33(17)25(35)36-3)7-8-21-24(19)29-22(9-12-31-11-4-10-27-31)32(21)16-23(34)26-13-18-14-28-30(2)15-18/h12-15,17-18,20,22H,6-11,16H2,1-5H3;4-8,11-12,18-19,21,28H,9-10,13-17H2,1-3H3;4,7-8,10-11,14-15,17H,5-6,9,12-13,16H2,1-3H3,(H,26,34)/t18-,20?,22?;18-,19+;17-/m000/s1.

What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1428.80 g/mol, XLogP of 13.16, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(4-propan-2-ylpyrazol-1-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[(1R)-1-piperidin-4-ylethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164950248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).