methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H104N14O12 — CID 164987363

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164987363) has the molecular formula C80H104N14O12 and a molecular weight of 1453.80 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164987363
• Molecular Formula: C80H104N14O12
• Molecular Weight: 1453.80 g/mol
• Exact Mass: 1452.80
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NC[C@H]3CCCO3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCOC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H33N5O5.C27H37N3O4.C26H34N6O3/c1-18-8-9-20-21(32(18)27(35)36-2)10-11-22-26(20)29-23(12-14-30-13-4-3-7-25(30)34)31(22)17-24(33)28-16-19-6-5-15-37-19;1-17-9-10-22-23(29(17)27(32)33-3)11-12-24-26(22)28-25(14-19-6-5-13-34-16-19)30(24)21-8-4-7-20(15-21)18(2)31;1-19-6-7-20-21(32(19)26(34)35-2)8-9-22-25(20)28-23(10-14-30-13-4-3-5-24(30)33)31(22)18-17-29-15-11-27-12-16-29/h3-4,7,10-11,13,18-19H,5-6,8-9,12,14-17H2,1-2H3,(H,28,33);11-12,17,19-21H,4-10,13-16H2,1-3H3;3-5,8-9,13,19,27H,6-7,10-12,14-18H2,1-2H3/t18-,19+;17-,19+,20+,21+;19-/m000/s1
• InChIKey: GITBLYHTZLDHSE-ZYBOSQORSA-N
• XLogP: 10.13
• TPSA: 265.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.80
LogP ≤ 5	10.13
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 methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164987363) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NC[C@H]3CCCO3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CCN3CCNCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(C[C@H]4CCCOC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is GITBLYHTZLDHSE-ZYBOSQORSA-N. The full InChI is InChI=1S/C27H33N5O5.C27H37N3O4.C26H34N6O3/c1-18-8-9-20-21(32(18)27(35)36-2)10-11-22-26(20)29-23(12-14-30-13-4-3-7-25(30)34)31(22)17-24(33)28-16-19-6-5-15-37-19;1-17-9-10-22-23(29(17)27(32)33-3)11-12-24-26(22)28-25(14-19-6-5-13-34-16-19)30(24)21-8-4-7-20(15-21)18(2)31;1-19-6-7-20-21(32(19)26(34)35-2)8-9-22-25(20)28-23(10-14-30-13-4-3-5-24(30)33)31(22)18-17-29-15-11-27-12-16-29/h3-4,7,10-11,13,18-19H,5-6,8-9,12,14-17H2,1-2H3,(H,28,33);11-12,17,19-21H,4-10,13-16H2,1-3H3;3-5,8-9,13,19,27H,6-7,10-12,14-18H2,1-2H3/t18-,19+;17-,19+,20+,21+;19-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1453.80 g/mol, XLogP of 10.13, 17 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3R)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-3-(2-piperazin-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164987363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).