methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C80H98N18O9 — CID 164992474

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3ncnn3C)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCN(C)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4nccc(C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O3.C27H35N5O2.C26H30N8O4/c1-16-12-13-28-24(29-16)15-25-30-26-21-9-8-17(2)31(27(34)35-4)22(21)10-11-23(26)32(25)20-7-5-6-19(14-20)18(3)33;1-20-9-10-22-23(32(20)27(33)34-3)11-12-24-26(22)28-25(19-21-7-5-4-6-8-21)31(24)18-17-30-15-13-29(2)14-16-30;1-17-7-8-18-19(34(17)26(37)38-3)9-10-20-25(18)30-21(11-13-32-12-5-4-6-24(32)36)33(20)15-23(35)27-14-22-28-16-29-31(22)2/h10-13,17,19-20H,5-9,14-15H2,1-4H3;4-8,11-12,20H,9-10,13-19H2,1-3H3;4-6,9-10,12,16-17H,7-8,11,13-15H2,1-3H3,(H,27,35)/t17-,19+,20+;20-;17-/m000/s1
InChIKeyHBAZKYQTRZTPBU-AZCIJUJBSA-N
MW1455.78 g/mol
LogP10.53
Rot. Bonds16

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164992474) has the molecular formula C80H98N18O9 and a molecular weight of 1455.78 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID164992474
Molecular FormulaC80H98N18O9
Molecular Weight1455.78 g/mol
Exact Mass1454.78
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(CCn4ccccc4=O)n3CC(=O)NCc3ncnn3C)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCN(C)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4nccc(C)n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H33N5O3.C27H35N5O2.C26H30N8O4/c1-16-12-13-28-24(29-16)15-25-30-26-21-9-8-17(2)31(27(34)35-4)22(21)10-11-23(26)32(25)20-7-5-6-19(14-20)18(3)33;1-20-9-10-22-23(32(20)27(33)34-3)11-12-24-26(22)28-25(19-21-7-5-4-6-8-21)31(24)18-17-30-15-13-29(2)14-16-30;1-17-7-8-18-19(34(17)26(37)38-3)9-10-20-25(18)30-21(11-13-32-12-5-4-6-24(32)36)33(20)15-23(35)27-14-22-28-16-29-31(22)2/h10-13,17,19-20H,5-9,14-15H2,1-4H3;4-8,11-12,20H,9-10,13-19H2,1-3H3;4-6,9-10,12,16-17H,7-8,11,13-15H2,1-3H3,(H,27,35)/t17-,19+,20+;20-;17-/m000/s1
InChIKeyHBAZKYQTRZTPBU-AZCIJUJBSA-N
XLogP10.53
TPSA273.22 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001455.78
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164992474) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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)n3CC(=O)NCc3ncnn3C)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCN(C)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4nccc(C)n4)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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is HBAZKYQTRZTPBU-AZCIJUJBSA-N. The full InChI is InChI=1S/C27H33N5O3.C27H35N5O2.C26H30N8O4/c1-16-12-13-28-24(29-16)15-25-30-26-21-9-8-17(2)31(27(34)35-4)22(21)10-11-23(26)32(25)20-7-5-6-19(14-20)18(3)33;1-20-9-10-22-23(32(20)27(33)34-3)11-12-24-26(22)28-25(19-21-7-5-4-6-8-21)31(24)18-17-30-15-13-29(2)14-16-30;1-17-7-8-18-19(34(17)26(37)38-3)9-10-20-25(18)30-21(11-13-32-12-5-4-6-24(32)36)33(20)15-23(35)27-14-22-28-16-29-31(22)2/h10-13,17,19-20H,5-9,14-15H2,1-4H3;4-8,11-12,20H,9-10,13-19H2,1-3H3;4-6,9-10,12,16-17H,7-8,11,13-15H2,1-3H3,(H,27,35)/t17-,19+,20+;20-;17-/m000/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-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-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1455.78 g/mol, XLogP of 10.53, 16 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylpyrimidin-2-yl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(4-methylpiperazin-1-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-7-methyl-3-[2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164992474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).