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

C24H28N2O4 — CID 155124395

IUPAC1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol
SMILESOC1(C#Cc2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)CCCC1
InChIInChI=1S/C24H28N2O4/c27-24(7-1-2-8-24)9-5-18-3-4-21-19(13-18)6-10-26-17-25-23(14-22(21)26)30-16-20-15-28-11-12-29-20/h3-4,13-14,20,27H,1-2,6-8,10-12,15-17H2
InChIKeyAOHMTHWBKZYLNM-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.34
Rot. Bonds2

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

1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol (PubChem CID 155124395) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol
PubChem CID155124395
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol
SMILESOC1(C#Cc2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)CCCC1
InChIInChI=1S/C24H28N2O4/c27-24(7-1-2-8-24)9-5-18-3-4-21-19(13-18)6-10-26-17-25-23(14-22(21)26)30-16-20-15-28-11-12-29-20/h3-4,13-14,20,27H,1-2,6-8,10-12,15-17H2
InChIKeyAOHMTHWBKZYLNM-UHFFFAOYSA-N
XLogP2.34
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-(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-[2-(oxolan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]benzonitrile
CID 123546026
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 147767751
N-(2,2-dimethylbutyl)-2-(1,4-dioxan-2-ylmethoxy)-4-methylidene-6,7-dihydropyrimido[6,1-a]isoquinolin-9-amine
CID 123635033
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
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
9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616642
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 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 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) is 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol is OC1(C#Cc2ccc3c(c2)CCN2CN=C(OCC4COCCO4)C=C32)CCCC1.
What is the InChIKey of 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is AOHMTHWBKZYLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-24(7-1-2-8-24)9-5-18-3-4-21-19(13-18)6-10-26-17-25-23(14-22(21)26)30-16-20-15-28-11-12-29-20/h3-4,13-14,20,27H,1-2,6-8,10-12,15-17H2.
What are the key properties of 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol?
1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 408.50 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydro-4H-pyrimido[6,1-a]isoquinolin-9-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 155124395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).