9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C26H31N3O3 — CID 3061952

IUPAC9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2
InChIInChI=1S/C26H31N3O3/c1-15(2)29-24(27-25-17(4)10-16(3)11-18(25)5)14-21-20-13-23(32-7)22(31-6)12-19(20)8-9-28(21)26(29)30/h10-15H,8-9H2,1-7H3/b27-24+
InChIKeyZVGPHEIZESYWTE-SOYKGTTHSA-N
MW433.55 g/mol
LogP4.63
Rot. Bonds4

About 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 3061952) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID3061952
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2
InChIInChI=1S/C26H31N3O3/c1-15(2)29-24(27-25-17(4)10-16(3)11-18(25)5)14-21-20-13-23(32-7)22(31-6)12-19(20)8-9-28(21)26(29)30/h10-15H,8-9H2,1-7H3/b27-24+
InChIKeyZVGPHEIZESYWTE-SOYKGTTHSA-N
XLogP4.63
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 3061952) is 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1OC)-c1c/c(=N\c3c(C)cc(C)cc3C)n(C(C)C)c(=O)n1CC2.
What is the InChIKey of 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is ZVGPHEIZESYWTE-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-15(2)29-24(27-25-17(4)10-16(3)11-18(25)5)14-21-20-13-23(32-7)22(31-6)12-19(20)8-9-28(21)26(29)30/h10-15H,8-9H2,1-7H3/b27-24+.
What are the key properties of 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 433.55 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-3-propan-2-yl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 3061952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).