9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline

C23H28N2O2 — CID 155124421

IUPAC9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
SMILESCC(C)(C)C#Cc1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21
InChIInChI=1S/C23H28N2O2/c1-23(2,3)10-8-17-6-7-20-18(13-17)9-11-25-16-24-22(14-21(20)25)27-15-19-5-4-12-26-19/h6-7,13-14,19H,4-5,9,11-12,15-16H2,1-3H3
InChIKeyTVJZXWJIRAWAFW-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.85
Rot. Bonds2

About 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline

9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline (PubChem CID 155124421) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline.

Molecular Properties

Compound Name9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
PubChem CID155124421
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
SMILESCC(C)(C)C#Cc1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21
InChIInChI=1S/C23H28N2O2/c1-23(2,3)10-8-17-6-7-20-18(13-17)9-11-25-16-24-22(14-21(20)25)27-15-19-5-4-12-26-19/h6-7,13-14,19H,4-5,9,11-12,15-16H2,1-3H3
InChIKeyTVJZXWJIRAWAFW-UHFFFAOYSA-N
XLogP3.85
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline with MolForge

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Related Compounds

2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 123546026
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
9-[4-(3,3-dimethylbut-1-ynyl)phenyl]-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684898
2-(1,4-dioxan-2-ylmethoxy)-9-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline
CID 150806520
[4-oxo-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] methanesulfonate
CID 118875305
3-[3-methyl-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 55161145
9-(2,6-dimethylphenyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684677
2-(oxolan-2-ylmethoxy)-9-prop-2-enoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684487
9-(5-chlorothiophen-2-yl)-2-(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 76684773
2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 3471344

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The IUPAC name of 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline (CID 155124421) is 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline.
What is the SMILES notation for 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The canonical SMILES for 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline is CC(C)(C)C#Cc1ccc2c(c1)CCN1CN=C(OCC3CCCO3)C=C21.
What is the InChIKey of 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
The InChIKey is TVJZXWJIRAWAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-23(2,3)10-8-17-6-7-20-18(13-17)9-11-25-16-24-22(14-21(20)25)27-15-19-5-4-12-26-19/h6-7,13-14,19H,4-5,9,11-12,15-16H2,1-3H3.
What are the key properties of 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline?
9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline has a molecular weight of 364.49 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbut-1-ynyl)-2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline is sourced from PubChem (CID 155124421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).