methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C116H142N12O16 — CID 164979116

About methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164979116) has the molecular formula C116H142N12O16 and a molecular weight of 1960.48 g/mol. Its IUPAC name is methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164979116
• Molecular Formula: C116H142N12O16
• Molecular Weight: 1960.48 g/mol
• Exact Mass: 1959.07
• IUPAC Name: methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: C.COC(=O)N1c2ccc3c(nc([C@@H](O)Cc4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@](C)(O)Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H37N3O4.C29H35N3O4.2C28H33N3O4.CH4/c1-19-13-14-24-25(32(19)29(35)37-4)15-16-26-27(24)31-28(30(3,36)18-21-9-6-5-7-10-21)33(26)23-12-8-11-22(17-23)20(2)34;1-18-9-14-23-24(31(18)29(35)36-3)15-16-25-27(23)30-28(26(34)17-20-7-5-4-6-8-20)32(25)22-12-10-21(11-13-22)19(2)33;2*1-17-9-14-22-23(30(17)28(34)35-3)15-16-24-25(22)29-27(26(33)20-7-5-4-6-8-20)31(24)21-12-10-19(11-13-21)18(2)32;/h5-7,9-10,15-16,19,22-23,36H,8,11-14,17-18H2,1-4H3;4-8,15-16,18,21-22,26,34H,9-14,17H2,1-3H3;2*4-8,15-17,19,21,26,33H,9-14H2,1-3H3;1H4/t19-,22+,23+,30-;18-,21?,22?,26-;17-,19?,21?,26+;17-,19?,21?,26-;/m0000./s1
• InChIKey: FFIDVTZZRGWBQK-WLJPETRYSA-N
• XLogP: 22.58
• TPSA: 338.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.48
LogP ≤ 5	22.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164979116) is methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is C.COC(=O)N1c2ccc3c(nc([C@@H](O)Cc4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@H](O)c4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@@](C)(O)Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccccc4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.

What is the InChIKey of methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is FFIDVTZZRGWBQK-WLJPETRYSA-N. The full InChI is InChI=1S/C30H37N3O4.C29H35N3O4.2C28H33N3O4.CH4/c1-19-13-14-24-25(32(19)29(35)37-4)15-16-26-27(24)31-28(30(3,36)18-21-9-6-5-7-10-21)33(26)23-12-8-11-22(17-23)20(2)34;1-18-9-14-23-24(31(18)29(35)36-3)15-16-25-27(23)30-28(26(34)17-20-7-5-4-6-8-20)32(25)22-12-10-21(11-13-22)19(2)33;2*1-17-9-14-22-23(30(17)28(34)35-3)15-16-24-25(22)29-27(26(33)20-7-5-4-6-8-20)31(24)21-12-10-19(11-13-21)18(2)32;/h5-7,9-10,15-16,19,22-23,36H,8,11-14,17-18H2,1-4H3;4-8,15-16,18,21-22,26,34H,9-14,17H2,1-3H3;2*4-8,15-17,19,21,26,33H,9-14H2,1-3H3;1H4/t19-,22+,23+,30-;18-,21?,22?,26-;17-,19?,21?,26+;17-,19?,21?,26-;/m0000./s1.

What are the key properties of methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1960.48 g/mol, XLogP of 22.58, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methane;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(S)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-(4-acetylcyclohexyl)-2-[(R)-hydroxy(phenyl)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(2S)-2-hydroxy-1-phenylpropan-2-yl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).