(2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C81H101N15O12 — CID 164979812

About (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

(2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164979812) has the molecular formula C81H101N15O12 and a molecular weight of 1476.79 g/mol. Its IUPAC name is (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164979812
• Molecular Formula: C81H101N15O12
• Molecular Weight: 1476.79 g/mol
• Exact Mass: 1475.78
• IUPAC Name: (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@@H](C(=O)O)OC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)(C)C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H39N5O4.C26H29N3O5.C25H33N7O3/c1-18-10-11-23-24(34(18)29(37)38-6)12-13-25-28(23)33-26(35(25)22-9-7-8-20(14-22)19(2)36)15-21-16-31-17-27(32-21)39-30(3,4)5;1-16-8-10-19-20(28(16)26(32)33-2)11-12-21-24(19)27-23(14-17-6-4-3-5-7-17)29(21)18-9-13-22(25(30)31)34-15-18;1-17-4-5-19-20(32(17)25(34)35-2)6-7-21-23(19)28-22(9-13-30-11-3-10-27-30)31(21)15-14-29-12-8-18(16-29)24(26)33/h12-13,16-18,20,22H,7-11,14-15H2,1-6H3;3-7,11-12,16,18,22H,8-10,13-15H2,1-2H3,(H,30,31);3,6-7,10-11,17-18H,4-5,8-9,12-16H2,1-2H3,(H2,26,33)/t18-,20+,22+;16-,18+,22-;17-,18-/m000/s1
• InChIKey: FHWVJVFAHRPXMV-ZOINVSHYSA-N
• XLogP: 12.35
• TPSA: 304.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.79
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164979812) is (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CC[C@H](C(N)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@@H]3CC[C@@H](C(=O)O)OC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4cncc(OC(C)(C)C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is FHWVJVFAHRPXMV-ZOINVSHYSA-N. The full InChI is InChI=1S/C30H39N5O4.C26H29N3O5.C25H33N7O3/c1-18-10-11-23-24(34(18)29(37)38-6)12-13-25-28(23)33-26(35(25)22-9-7-8-20(14-22)19(2)36)15-21-16-31-17-27(32-21)39-30(3,4)5;1-16-8-10-19-20(28(16)26(32)33-2)11-12-21-24(19)27-23(14-17-6-4-3-5-7-17)29(21)18-9-13-22(25(30)31)34-15-18;1-17-4-5-19-20(32(17)25(34)35-2)6-7-21-23(19)28-22(9-13-30-11-3-10-27-30)31(21)15-14-29-12-8-18(16-29)24(26)33/h12-13,16-18,20,22H,7-11,14-15H2,1-6H3;3-7,11-12,16,18,22H,8-10,13-15H2,1-2H3,(H,30,31);3,6-7,10-11,17-18H,4-5,8-9,12-16H2,1-2H3,(H2,26,33)/t18-,20+,22+;16-,18+,22-;17-,18-/m000/s1.

What are the key properties of (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

(2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1476.79 g/mol, XLogP of 12.35, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-[(7S)-2-benzyl-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]oxane-2-carboxylic acid;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[(3S)-3-carbamoylpyrrolidin-1-yl]ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164979812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).