9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C29H30N2O3 — CID 76684898

IUPAC9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC(C)(C)C#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-29(2,3)14-12-20-6-8-21(9-7-20)22-10-11-25-23(17-22)13-15-31-26(25)18-27(30-28(31)32)34-19-24-5-4-16-33-24/h6-11,17-18,24H,4-5,13,15-16,19H2,1-3H3
InChIKeyDOEHHEWWMDQYJT-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.09
Rot. Bonds4

About 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 76684898) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID76684898
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCC(C)(C)C#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1
InChIInChI=1S/C29H30N2O3/c1-29(2,3)14-12-20-6-8-21(9-7-20)22-10-11-25-23(17-22)13-15-31-26(25)18-27(30-28(31)32)34-19-24-5-4-16-33-24/h6-11,17-18,24H,4-5,13,15-16,19H2,1-3H3
InChIKeyDOEHHEWWMDQYJT-UHFFFAOYSA-N
XLogP5.09
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 76684898) is 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CC(C)(C)C#Cc1ccc(-c2ccc3c(c2)CCn2c-3cc(OCC3CCCO3)nc2=O)cc1.
What is the InChIKey of 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is DOEHHEWWMDQYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-29(2,3)14-12-20-6-8-21(9-7-20)22-10-11-25-23(17-22)13-15-31-26(25)18-27(30-28(31)32)34-19-24-5-4-16-33-24/h6-11,17-18,24H,4-5,13,15-16,19H2,1-3H3.
What are the key properties of 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 454.57 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 76684898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).