6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one

C40H50N6O5 — CID 123705292

IUPAC6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESC=C(C)c1ccc(C2c3cc(OCC4CCCO4)c(OC)cc3CC(=O)N2c2cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn2)cc1
InChIInChI=1S/C40H50N6O5/c1-26(2)28-10-12-29(13-11-28)40-33-19-35(51-24-32-7-6-16-50-32)34(49-5)17-30(33)18-38(47)46(40)37-21-41-36(20-42-37)43(3)22-27-8-14-31(15-9-27)45-23-39(48)44(4)25-45/h10-13,17,19-21,27,31-32,40H,1,6-9,14-16,18,22-25H2,2-5H3
InChIKeyHKLQATQNBVSKNS-UHFFFAOYSA-N
MW694.88 g/mol
LogP5.48
Rot. Bonds11

About 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one

6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 123705292) has the molecular formula C40H50N6O5 and a molecular weight of 694.88 g/mol. Its IUPAC name is 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
PubChem CID123705292
Molecular FormulaC40H50N6O5
Molecular Weight694.88 g/mol
Exact Mass694.38
IUPAC Name6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one
SMILESC=C(C)c1ccc(C2c3cc(OCC4CCCO4)c(OC)cc3CC(=O)N2c2cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn2)cc1
InChIInChI=1S/C40H50N6O5/c1-26(2)28-10-12-29(13-11-28)40-33-19-35(51-24-32-7-6-16-50-32)34(49-5)17-30(33)18-38(47)46(40)37-21-41-36(20-42-37)43(3)22-27-8-14-31(15-9-27)45-23-39(48)44(4)25-45/h10-13,17,19-21,27,31-32,40H,1,6-9,14-16,18,22-25H2,2-5H3
InChIKeyHKLQATQNBVSKNS-UHFFFAOYSA-N
XLogP5.48
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
CID 76786152
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 118609718
2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
CID 90464053
methyl 2-[[4-[[[5-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
CID 76786176
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one);2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-propan-2-ylacetamide
CID 158725542
4-[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]morpholin-3-one
CID 58437602
7-butan-2-yloxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 67390066
2-[[4-[[[5-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-2-pyridinyl]-methylamino]methyl]cyclohexyl]amino]-N-ethylacetamide
CID 58437830
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;molecular hydrogen
CID 159852837
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
(1S)-1-(4-chlorophenyl)-2-[4-[[4-(dimethylamino)cyclohexyl]methyl-methylamino]-2-methoxyphenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437818
methyl 4-[6,7-diethoxy-2-(4-methoxycarbonylphenyl)-3-oxo-1,4-dihydroisoquinolin-1-yl]benzoate
CID 23606065

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one (CID 123705292) is 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one is C=C(C)c1ccc(C2c3cc(OCC4CCCO4)c(OC)cc3CC(=O)N2c2cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn2)cc1.
What is the InChIKey of 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
The InChIKey is HKLQATQNBVSKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O5/c1-26(2)28-10-12-29(13-11-28)40-33-19-35(51-24-32-7-6-16-50-32)34(49-5)17-30(33)18-38(47)46(40)37-21-41-36(20-42-37)43(3)22-27-8-14-31(15-9-27)45-23-39(48)44(4)25-45/h10-13,17,19-21,27,31-32,40H,1,6-9,14-16,18,22-25H2,2-5H3.
What are the key properties of 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one?
6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 694.88 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[5-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]pyrazin-2-yl]-7-(oxolan-2-ylmethoxy)-1-(4-prop-1-en-2-ylphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123705292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).