methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C77H102N14O11 — CID 164975313

About methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164975313) has the molecular formula C77H102N14O11 and a molecular weight of 1399.75 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164975313
• Molecular Formula: C77H102N14O11
• Molecular Weight: 1399.75 g/mol
• Exact Mass: 1398.79
• IUPAC Name: methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: CC[C@@H](C)NC(=O)Cn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CC[C@@H]4CCCCO4)n3[C@@H]3CCC[C@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4cccn4)n3CCN3CCOCC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H39N3O4.C26H33N5O4.C23H30N6O3/c1-18-10-12-23-24(30(18)28(33)34-3)13-14-25-27(23)29-26(15-11-22-9-4-5-16-35-22)31(25)21-8-6-7-20(17-21)19(2)32;1-5-17(2)27-23(32)16-30-21-12-11-20-19(10-9-18(3)31(20)26(34)35-4)25(21)28-22(30)13-15-29-14-7-6-8-24(29)33;1-17-4-5-18-19(29(17)23(30)31-2)6-7-20-22(18)25-21(16-27-9-3-8-24-27)28(20)11-10-26-12-14-32-15-13-26/h13-14,18,20-22H,4-12,15-17H2,1-3H3;6-8,11-12,14,17-18H,5,9-10,13,15-16H2,1-4H3,(H,27,32);3,6-9,17H,4-5,10-16H2,1-2H3/t18-,20-,21+,22-;17-,18+;17-/m010/s1
• InChIKey: DRSQQCAKOJQOSJ-LDDONTSUSA-N
• XLogP: 11.55
• TPSA: 249.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.75
LogP ≤ 5	11.55
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-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164975313) is methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CC[C@@H](C)NC(=O)Cn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CC[C@@H]4CCCCO4)n3[C@@H]3CCC[C@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4cccn4)n3CCN3CCOCC3)c2CC[C@@H]1C.

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

The InChIKey is DRSQQCAKOJQOSJ-LDDONTSUSA-N. The full InChI is InChI=1S/C28H39N3O4.C26H33N5O4.C23H30N6O3/c1-18-10-12-23-24(30(18)28(33)34-3)13-14-25-27(23)29-26(15-11-22-9-4-5-16-35-22)31(25)21-8-6-7-20(17-21)19(2)32;1-5-17(2)27-23(32)16-30-21-12-11-20-19(10-9-18(3)31(20)26(34)35-4)25(21)28-22(30)13-15-29-14-7-6-8-24(29)33;1-17-4-5-18-19(29(17)23(30)31-2)6-7-20-22(18)25-21(16-27-9-3-8-24-27)28(20)11-10-26-12-14-32-15-13-26/h13-14,18,20-22H,4-12,15-17H2,1-3H3;6-8,11-12,14,17-18H,5,9-10,13,15-16H2,1-4H3,(H,27,32);3,6-9,17H,4-5,10-16H2,1-2H3/t18-,20-,21+,22-;17-,18+;17-/m010/s1.

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

methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1399.75 g/mol, XLogP of 11.55, 17 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3S)-3-acetylcyclohexyl]-7-methyl-2-[2-[(2S)-oxan-2-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-(2-morpholin-4-ylethyl)-2-(pyrazol-1-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164975313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).