2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile

C24H23N3O2 — CID 123546026

IUPAC2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21
InChIInChI=1S/C24H23N3O2/c25-14-19-4-1-2-6-21(19)17-7-8-22-18(12-17)9-10-27-16-26-24(13-23(22)27)29-15-20-5-3-11-28-20/h1-2,4,6-8,12-13,20H,3,5,9-11,15-16H2
InChIKeyHBKRJWPNJJZJGY-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.99
Rot. Bonds3

About 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile

2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile (PubChem CID 123546026) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
PubChem CID123546026
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21
InChIInChI=1S/C24H23N3O2/c25-14-19-4-1-2-6-21(19)17-7-8-22-18(12-17)9-10-27-16-26-24(13-23(22)27)29-15-20-5-3-11-28-20/h1-2,4,6-8,12-13,20H,3,5,9-11,15-16H2
InChIKeyHBKRJWPNJJZJGY-UHFFFAOYSA-N
XLogP3.99
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile with MolForge

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Related Compounds

9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 155124421
2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 150806520
1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol
CID 155124395
4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol
CID 155124377
2-[[(2R)-oxan-2-yl]methoxy]benzonitrile
CID 28602321
4-(2-cyanophenyl)-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)benzamide
CID 44572047
9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684677
2-[4-[[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]phenyl]benzonitrile
CID 60585190
2-[2-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 51198255
9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684898
2-[4-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 46519611
9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684773

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile?
The IUPAC name of 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile (CID 123546026) is 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile.
What is the SMILES notation for 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile?
The canonical SMILES for 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21.
What is the InChIKey of 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile?
The InChIKey is HBKRJWPNJJZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2/c25-14-19-4-1-2-6-21(19)17-7-8-22-18(12-17)9-10-27-16-26-24(13-23(22)27)29-15-20-5-3-11-28-20/h1-2,4,6-8,12-13,20H,3,5,9-11,15-16H2.
What are the key properties of 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile?
2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile is sourced from PubChem (CID 123546026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).