methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C31H34ClN3O9 — CID 18399047

IUPACmethyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl
InChIInChI=1S/C31H33N3O9.ClH/c1-37-23-16-21-22(17-24(23)43-18-19-6-8-32-9-7-19)30(35)34(33-10-12-42-13-11-33)28(31(36)41-5)27(21)20-14-25(38-2)29(40-4)26(15-20)39-3;/h6-9,14-17H,10-13,18H2,1-5H3;1H
InChIKeyIAQRKLXLXJDZNA-UHFFFAOYSA-N
MW628.08 g/mol
LogP3.85
Rot. Bonds10

About methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18399047) has the molecular formula C31H34ClN3O9 and a molecular weight of 628.08 g/mol. Its IUPAC name is methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18399047
Molecular FormulaC31H34ClN3O9
Molecular Weight628.08 g/mol
Exact Mass627.20
IUPAC Namemethyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl
InChIInChI=1S/C31H33N3O9.ClH/c1-37-23-16-21-22(17-24(23)43-18-19-6-8-32-9-7-19)30(35)34(33-10-12-42-13-11-33)28(31(36)41-5)27(21)20-14-25(38-2)29(40-4)26(15-20)39-3;/h6-9,14-17H,10-13,18H2,1-5H3;1H
InChIKeyIAQRKLXLXJDZNA-UHFFFAOYSA-N
XLogP3.85
TPSA119.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18399047) is methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OCc3ccncc3)cc2c(=O)n1N1CCOCC1.Cl.
What is the InChIKey of methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is IAQRKLXLXJDZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O9.ClH/c1-37-23-16-21-22(17-24(23)43-18-19-6-8-32-9-7-19)30(35)34(33-10-12-42-13-11-33)28(31(36)41-5)27(21)20-14-25(38-2)29(40-4)26(15-20)39-3;/h6-9,14-17H,10-13,18H2,1-5H3;1H.
What are the key properties of methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 628.08 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-2-morpholin-4-yl-1-oxo-7-(pyridin-4-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).