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

C37H45ClN6O5 — CID 76786152

IUPAC1-(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
SMILESCOc1cc2c(cc1OCC1CCCO1)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C37H45ClN6O5/c1-41(20-24-6-12-28(13-7-24)43-21-36(46)42(2)23-43)33-18-40-34(19-39-33)44-35(45)16-26-15-31(47-3)32(49-22-29-5-4-14-48-29)17-30(26)37(44)25-8-10-27(38)11-9-25/h8-11,15,17-19,24,28-29,37H,4-7,12-14,16,20-23H2,1-3H3
InChIKeyBSBIZMPDFNECGW-UHFFFAOYSA-N
MW689.26 g/mol
LogP5.10
Rot. Bonds10

About 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

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 (PubChem CID 76786152) has the molecular formula C37H45ClN6O5 and a molecular weight of 689.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID76786152
Molecular FormulaC37H45ClN6O5
Molecular Weight689.26 g/mol
Exact Mass688.31
IUPAC Name1-(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
SMILESCOc1cc2c(cc1OCC1CCCO1)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2
InChIInChI=1S/C37H45ClN6O5/c1-41(20-24-6-12-28(13-7-24)43-21-36(46)42(2)23-43)33-18-40-34(19-39-33)44-35(45)16-26-15-31(47-3)32(49-22-29-5-4-14-48-29)17-30(26)37(44)25-8-10-27(38)11-9-25/h8-11,15,17-19,24,28-29,37H,4-7,12-14,16,20-23H2,1-3H3
InChIKeyBSBIZMPDFNECGW-UHFFFAOYSA-N
XLogP5.10
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OCC1CCCO1)C(c1ccc(Cl)cc1)N(c1cnc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)cn1)C(=O)C2.
What is the InChIKey of 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?
The InChIKey is BSBIZMPDFNECGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN6O5/c1-41(20-24-6-12-28(13-7-24)43-21-36(46)42(2)23-43)33-18-40-34(19-39-33)44-35(45)16-26-15-31(47-3)32(49-22-29-5-4-14-48-29)17-30(26)37(44)25-8-10-27(38)11-9-25/h8-11,15,17-19,24,28-29,37H,4-7,12-14,16,20-23H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 689.26 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76786152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).