4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol

C21H24N2O4 — CID 155124377

IUPAC4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(c1)CCN1CN=C(OCC3COCCO3)C=C21
InChIInChI=1S/C21H24N2O4/c24-8-2-1-3-16-4-5-19-17(11-16)6-7-23-15-22-21(12-20(19)23)27-14-18-13-25-9-10-26-18/h4-5,11-12,18,24H,2,6-10,13-15H2
InChIKeyCTGKNDMRANMRCV-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.42
Rot. Bonds3

About 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol

4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol (PubChem CID 155124377) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol
PubChem CID155124377
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2c(c1)CCN1CN=C(OCC3COCCO3)C=C21
InChIInChI=1S/C21H24N2O4/c24-8-2-1-3-16-4-5-19-17(11-16)6-7-23-15-22-21(12-20(19)23)27-14-18-13-25-9-10-26-18/h4-5,11-12,18,24H,2,6-10,13-15H2
InChIKeyCTGKNDMRANMRCV-UHFFFAOYSA-N
XLogP1.42
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol with MolForge

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Related Compounds

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
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
2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 147767751
2-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 123546026
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
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
CID 123635033
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methoxyprop-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate
CID 159328939
4-[3-[(4-methylmorpholin-2-yl)methoxy]phenyl]but-3-yn-1-ol
CID 79183075
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate
CID 159268667
2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-4-hydroxy-6,7-dihydro-4H-pyrimido[6,1-a]isoquinoline-9-carbonitrile
CID 130238575

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol?
The IUPAC name of 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) is 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol is OCCC#Cc1ccc2c(c1)CCN1CN=C(OCC3COCCO3)C=C21.
What is the InChIKey of 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol?
The InChIKey is CTGKNDMRANMRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-8-2-1-3-16-4-5-19-17(11-16)6-7-23-15-22-21(12-20(19)23)27-14-18-13-25-9-10-26-18/h4-5,11-12,18,24H,2,6-10,13-15H2.
What are the key properties of 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol?
4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol has a molecular weight of 368.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]but-3-yn-1-ol is sourced from PubChem (CID 155124377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).