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

C42H57ClN6O7 — CID 76786176

IUPACmethyl 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
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C42H57ClN6O7/c1-27(2)55-35-22-33-30(20-34(35)53-8)21-38(50)49(40(33)29-12-14-31(43)15-13-29)37-24-44-36(23-45-37)47(7)25-28-10-16-32(17-11-28)48(26-39(51)54-9)19-18-46(6)41(52)56-42(3,4)5/h12-15,20,22-24,27-28,32,40H,10-11,16-19,21,25-26H2,1-9H3
InChIKeyXXLBVZZWMISNPI-UHFFFAOYSA-N
MW793.41 g/mol
LogP6.94
Rot. Bonds14

About 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

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 (PubChem CID 76786176) has the molecular formula C42H57ClN6O7 and a molecular weight of 793.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID76786176
Molecular FormulaC42H57ClN6O7
Molecular Weight793.41 g/mol
Exact Mass792.40
IUPAC Namemethyl 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
SMILESCOC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C42H57ClN6O7/c1-27(2)55-35-22-33-30(20-34(35)53-8)21-38(50)49(40(33)29-12-14-31(43)15-13-29)37-24-44-36(23-45-37)47(7)25-28-10-16-32(17-11-28)48(26-39(51)54-9)19-18-46(6)41(52)56-42(3,4)5/h12-15,20,22-24,27-28,32,40H,10-11,16-19,21,25-26H2,1-9H3
InChIKeyXXLBVZZWMISNPI-UHFFFAOYSA-N
XLogP6.94
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.41
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CN(CCN(C)C(=O)OC(C)(C)C)C1CCC(CN(C)c2cnc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4C3c3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is XXLBVZZWMISNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN6O7/c1-27(2)55-35-22-33-30(20-34(35)53-8)21-38(50)49(40(33)29-12-14-31(43)15-13-29)37-24-44-36(23-45-37)47(7)25-28-10-16-32(17-11-28)48(26-39(51)54-9)19-18-46(6)41(52)56-42(3,4)5/h12-15,20,22-24,27-28,32,40H,10-11,16-19,21,25-26H2,1-9H3.
What are the key properties of 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?
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 has a molecular weight of 793.41 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76786176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).