methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C30H32N2O9 — CID 139824002

IUPACmethyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOCCn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c1=O
InChIInChI=1S/C30H32N2O9/c1-36-12-11-32-27(30(35)40-5)26(18-13-24(37-2)28(39-4)25(14-18)38-3)22-10-9-21(15-23(22)29(32)34)41-17-20-8-6-7-19(16-33)31-20/h6-10,13-15,33H,11-12,16-17H2,1-5H3
InChIKeyFWRJYUDVENIWQY-UHFFFAOYSA-N
MW564.59 g/mol
LogP3.59
Rot. Bonds12

About methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 139824002) has the molecular formula C30H32N2O9 and a molecular weight of 564.59 g/mol. Its IUPAC name is methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID139824002
Molecular FormulaC30H32N2O9
Molecular Weight564.59 g/mol
Exact Mass564.21
IUPAC Namemethyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOCCn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c1=O
InChIInChI=1S/C30H32N2O9/c1-36-12-11-32-27(30(35)40-5)26(18-13-24(37-2)28(39-4)25(14-18)38-3)22-10-9-21(15-23(22)29(32)34)41-17-20-8-6-7-19(16-33)31-20/h6-10,13-15,33H,11-12,16-17H2,1-5H3
InChIKeyFWRJYUDVENIWQY-UHFFFAOYSA-N
XLogP3.59
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 139824002) is methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COCCn1c(C(=O)OC)c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3cccc(CO)n3)cc2c1=O.
What is the InChIKey of methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is FWRJYUDVENIWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O9/c1-36-12-11-32-27(30(35)40-5)26(18-13-24(37-2)28(39-4)25(14-18)38-3)22-10-9-21(15-23(22)29(32)34)41-17-20-8-6-7-19(16-33)31-20/h6-10,13-15,33H,11-12,16-17H2,1-5H3.
What are the key properties of methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 564.59 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[6-(hydroxymethyl)-2-pyridinyl]methoxy]-2-(2-methoxyethyl)-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 139824002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).