methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C84H108N14O12 — CID 165006888

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCN4CCCCC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3C[C@@H](C)O[C@@H](C)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H34N6O5.C28H38N4O4.C28H36N4O3/c1-19-8-9-20-21(34(19)28(38)39-2)10-11-22-27(20)30-23(12-16-32-13-4-3-7-25(32)36)33(22)18-24(35)29-17-26(37)31-14-5-6-15-31;1-18-10-11-22-23(31(18)28(35)36-3)12-13-24-27(22)29-25(14-16-30-15-5-4-9-26(30)34)32(24)21-8-6-7-20(17-21)19(2)33;1-19-10-11-23-24(32(19)28(33)34-4)12-13-25-27(23)29-26(16-22-8-6-5-7-9-22)31(25)15-14-30-17-20(2)35-21(3)18-30/h3-4,7,10-11,13,19H,5-6,8-9,12,14-18H2,1-2H3,(H,29,35);12-13,18,20-21H,4-11,14-17H2,1-3H3;5-9,12-13,19-21H,10-11,14-18H2,1-4H3/t19-;18-,20+,21+;19-,20-,21+/m000/s1
InChIKeyJCDRXYQHUDMNRH-GUQZBCCBSA-N
MW1505.87 g/mol
LogP11.55
Rot. Bonds17

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165006888) has the molecular formula C84H108N14O12 and a molecular weight of 1505.87 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165006888
Molecular FormulaC84H108N14O12
Molecular Weight1505.87 g/mol
Exact Mass1504.83
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCN4CCCCC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3C[C@@H](C)O[C@@H](C)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H34N6O5.C28H38N4O4.C28H36N4O3/c1-19-8-9-20-21(34(19)28(38)39-2)10-11-22-27(20)30-23(12-16-32-13-4-3-7-25(32)36)33(22)18-24(35)29-17-26(37)31-14-5-6-15-31;1-18-10-11-22-23(31(18)28(35)36-3)12-13-24-27(22)29-25(14-16-30-15-5-4-9-26(30)34)32(24)21-8-6-7-20(17-21)19(2)33;1-19-10-11-23-24(32(19)28(33)34-4)12-13-25-27(23)29-26(16-22-8-6-5-7-9-22)31(25)15-14-30-17-20(2)35-21(3)18-30/h3-4,7,10-11,13,19H,5-6,8-9,12,14-18H2,1-2H3,(H,29,35);12-13,18,20-21H,4-11,14-17H2,1-3H3;5-9,12-13,19-21H,10-11,14-18H2,1-4H3/t19-;18-,20+,21+;19-,20-,21+/m000/s1
InChIKeyJCDRXYQHUDMNRH-GUQZBCCBSA-N
XLogP11.55
TPSA263.34 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.87
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-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-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165006888) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-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-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-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-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCN4CCCCC4=O)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCC(=O)N3CCCC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3C[C@@H](C)O[C@@H](C)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is JCDRXYQHUDMNRH-GUQZBCCBSA-N. The full InChI is InChI=1S/C28H34N6O5.C28H38N4O4.C28H36N4O3/c1-19-8-9-20-21(34(19)28(38)39-2)10-11-22-27(20)30-23(12-16-32-13-4-3-7-25(32)36)33(22)18-24(35)29-17-26(37)31-14-5-6-15-31;1-18-10-11-22-23(31(18)28(35)36-3)12-13-24-27(22)29-25(14-16-30-15-5-4-9-26(30)34)32(24)21-8-6-7-20(17-21)19(2)33;1-19-10-11-23-24(32(19)28(33)34-4)12-13-25-27(23)29-26(16-22-8-6-5-7-9-22)31(25)15-14-30-17-20(2)35-21(3)18-30/h3-4,7,10-11,13,19H,5-6,8-9,12,14-18H2,1-2H3,(H,29,35);12-13,18,20-21H,4-11,14-17H2,1-3H3;5-9,12-13,19-21H,10-11,14-18H2,1-4H3/t19-;18-,20+,21+;19-,20-,21+/m000/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1505.87 g/mol, XLogP of 11.55, 17 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(2-oxopiperidin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-oxo-2-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165006888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).