9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

C23H26ClN3O6 — CID 54583747

IUPAC9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3cc(OC)c(OC)c(OC)c3)nc(=O)n1CC2.Cl
InChIInChI=1S/C23H25N3O6.ClH/c1-28-17-8-13-6-7-26-16(15(13)11-18(17)29-2)12-21(25-23(26)27)24-14-9-19(30-3)22(32-5)20(10-14)31-4;/h8-12H,6-7H2,1-5H3,(H,24,25,27);1H
InChIKeyJYRMTMORWKBBAB-UHFFFAOYSA-N
MW475.93 g/mol
LogP3.67
Rot. Bonds7

About 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride

9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (PubChem CID 54583747) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.

Molecular Properties

Compound Name9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
PubChem CID54583747
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Name9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride
SMILESCOc1cc2c(cc1OC)-c1cc(Nc3cc(OC)c(OC)c(OC)c3)nc(=O)n1CC2.Cl
InChIInChI=1S/C23H25N3O6.ClH/c1-28-17-8-13-6-7-26-16(15(13)11-18(17)29-2)12-21(25-23(26)27)24-14-9-19(30-3)22(32-5)20(10-14)31-4;/h8-12H,6-7H2,1-5H3,(H,24,25,27);1H
InChIKeyJYRMTMORWKBBAB-UHFFFAOYSA-N
XLogP3.67
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The IUPAC name of 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride (CID 54583747) is 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride.
What is the SMILES notation for 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The canonical SMILES for 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is COc1cc2c(cc1OC)-c1cc(Nc3cc(OC)c(OC)c(OC)c3)nc(=O)n1CC2.Cl.
What is the InChIKey of 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
The InChIKey is JYRMTMORWKBBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6.ClH/c1-28-17-8-13-6-7-26-16(15(13)11-18(17)29-2)12-21(25-23(26)27)24-14-9-19(30-3)22(32-5)20(10-14)31-4;/h8-12H,6-7H2,1-5H3,(H,24,25,27);1H.
What are the key properties of 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride?
9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride has a molecular weight of 475.93 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-2-(3,4,5-trimethoxyanilino)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;hydrochloride is sourced from PubChem (CID 54583747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).