9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C23H25N3O3 — CID 135668173

IUPAC9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1O)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(C)c1=O
InChIInChI=1S/C23H25N3O3/c1-13-8-14(2)22(15(3)9-13)24-21-12-18-17-11-20(29-5)19(27)10-16(17)6-7-26(18)23(28)25(21)4/h8-12,27H,6-7H2,1-5H3/b24-21+
InChIKeyBUISIFVSKSRAEE-DARPEHSRSA-N
MW391.47 g/mol
LogP3.28
Rot. Bonds2

About 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 135668173) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID135668173
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOc1cc2c(cc1O)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(C)c1=O
InChIInChI=1S/C23H25N3O3/c1-13-8-14(2)22(15(3)9-13)24-21-12-18-17-11-20(29-5)19(27)10-16(17)6-7-26(18)23(28)25(21)4/h8-12,27H,6-7H2,1-5H3/b24-21+
InChIKeyBUISIFVSKSRAEE-DARPEHSRSA-N
XLogP3.28
TPSA68.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 135668173) is 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COc1cc2c(cc1O)CCn1c-2c/c(=N\c2c(C)cc(C)cc2C)n(C)c1=O.
What is the InChIKey of 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is BUISIFVSKSRAEE-DARPEHSRSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-13-8-14(2)22(15(3)9-13)24-21-12-18-17-11-20(29-5)19(27)10-16(17)6-7-26(18)23(28)25(21)4/h8-12,27H,6-7H2,1-5H3/b24-21+.
What are the key properties of 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 391.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-methoxy-3-methyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 135668173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).