9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C28H29N3O4 — CID 71616165

IUPAC9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-30(18-22-6-3-2-4-7-22)12-5-8-21-9-10-25-23(16-21)11-13-31-26(25)17-27(29-28(31)32)35-20-24-19-33-14-15-34-24/h2-4,6-7,9-10,16-17,24H,11-15,18-20H2,1H3
InChIKeyOQPXEVMRXYMSCF-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.74
Rot. Bonds6

About 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71616165) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71616165
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)Cc1ccccc1
InChIInChI=1S/C28H29N3O4/c1-30(18-22-6-3-2-4-7-22)12-5-8-21-9-10-25-23(16-21)11-13-31-26(25)17-27(29-28(31)32)35-20-24-19-33-14-15-34-24/h2-4,6-7,9-10,16-17,24H,11-15,18-20H2,1H3
InChIKeyOQPXEVMRXYMSCF-UHFFFAOYSA-N
XLogP2.74
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71616165) is 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O)Cc1ccccc1.
What is the InChIKey of 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is OQPXEVMRXYMSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-30(18-22-6-3-2-4-7-22)12-5-8-21-9-10-25-23(16-21)11-13-31-26(25)17-27(29-28(31)32)35-20-24-19-33-14-15-34-24/h2-4,6-7,9-10,16-17,24H,11-15,18-20H2,1H3.
What are the key properties of 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 471.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[benzyl(methyl)amino]prop-1-ynyl]-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71616165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).