methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C26H30N2O9 — CID 10885756

IUPACmethyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCOCC1
InChIInChI=1S/C26H30N2O9/c1-31-18-13-16-17(14-19(18)32-2)25(29)28(27-7-9-37-10-8-27)23(26(30)36-6)22(16)15-11-20(33-3)24(35-5)21(12-15)34-4/h11-14H,7-10H2,1-6H3
InChIKeyWIITZQRUEWOPDN-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.47
Rot. Bonds8

About methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 10885756) has the molecular formula C26H30N2O9 and a molecular weight of 514.53 g/mol. Its IUPAC name is methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID10885756
Molecular FormulaC26H30N2O9
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Namemethyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCOCC1
InChIInChI=1S/C26H30N2O9/c1-31-18-13-16-17(14-19(18)32-2)25(29)28(27-7-9-37-10-8-27)23(26(30)36-6)22(16)15-11-20(33-3)24(35-5)21(12-15)34-4/h11-14H,7-10H2,1-6H3
InChIKeyWIITZQRUEWOPDN-UHFFFAOYSA-N
XLogP2.47
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 10885756) is methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1N1CCOCC1.
What is the InChIKey of methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is WIITZQRUEWOPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O9/c1-31-18-13-16-17(14-19(18)32-2)25(29)28(27-7-9-37-10-8-27)23(26(30)36-6)22(16)15-11-20(33-3)24(35-5)21(12-15)34-4/h11-14H,7-10H2,1-6H3.
What are the key properties of methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 514.53 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dimethoxy-2-morpholin-4-yl-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 10885756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).