methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H98N14O11 — CID 164952315

About methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164952315) has the molecular formula C80H98N14O11 and a molecular weight of 1431.75 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164952315
• Molecular Formula: C80H98N14O11
• Molecular Weight: 1431.75 g/mol
• Exact Mass: 1430.75
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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)NC3COC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CC4(COC4)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H38N4O4.C27H32N4O3.C23H28N6O4/c1-18(2)38-28-8-6-7-22(31-28)17-27-32-29-24-14-9-19(3)33(30(36)37-5)25(24)15-16-26(29)34(27)23-12-10-21(11-13-23)20(4)35;1-19-8-9-21-22(31(19)26(32)33-2)10-11-23-25(21)28-24(14-20-6-4-3-5-7-20)30(23)13-12-29-15-27(16-29)17-34-18-27;1-15-4-5-17-18(29(15)23(31)32-2)6-7-19-22(17)26-20(8-11-27-10-3-9-24-27)28(19)12-21(30)25-16-13-33-14-16/h6-8,15-16,18-19,21,23H,9-14,17H2,1-5H3;3-7,10-11,19H,8-9,12-18H2,1-2H3;3,6-7,9-10,15-16H,4-5,8,11-14H2,1-2H3,(H,25,30)/t19-,21?,23?;19-;15-/m000/s1
• InChIKey: ARYSDRPSRMUNQK-REGNYNFWSA-N
• XLogP: 11.80
• TPSA: 249.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.75
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164952315) is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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)NC3COC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CC4(COC4)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is ARYSDRPSRMUNQK-REGNYNFWSA-N. The full InChI is InChI=1S/C30H38N4O4.C27H32N4O3.C23H28N6O4/c1-18(2)38-28-8-6-7-22(31-28)17-27-32-29-24-14-9-19(3)33(30(36)37-5)25(24)15-16-26(29)34(27)23-12-10-21(11-13-23)20(4)35;1-19-8-9-21-22(31(19)26(32)33-2)10-11-23-25(21)28-24(14-20-6-4-3-5-7-20)30(23)13-12-29-15-27(16-29)17-34-18-27;1-15-4-5-17-18(29(15)23(31)32-2)6-7-19-22(17)26-20(8-11-27-10-3-9-24-27)28(19)12-21(30)25-16-13-33-14-16/h6-8,15-16,18-19,21,23H,9-14,17H2,1-5H3;3-7,10-11,19H,8-9,12-18H2,1-2H3;3,6-7,9-10,15-16H,4-5,8,11-14H2,1-2H3,(H,25,30)/t19-,21?,23?;19-;15-/m000/s1.

What are the key properties of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1431.75 g/mol, XLogP of 11.80, 17 rotatable bonds, 1 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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-(oxetan-3-ylamino)-2-oxoethyl]-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164952315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).