2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C22H28N2O5 — CID 163553752

IUPAC2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOCCCc1ccc2c(c1)CCn1c-2cc(OCC[C@H]2COCCO2)nc1=O
InChIInChI=1S/C22H28N2O5/c1-26-9-2-3-16-4-5-19-17(13-16)6-8-24-20(19)14-21(23-22(24)25)29-10-7-18-15-27-11-12-28-18/h4-5,13-14,18H,2-3,6-12,15H2,1H3/t18-/m0/s1
InChIKeyFLGZXOHLMOAEEI-SFHVURJKSA-N
MW400.48 g/mol
LogP2.23
Rot. Bonds8

About 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 163553752) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID163553752
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESCOCCCc1ccc2c(c1)CCn1c-2cc(OCC[C@H]2COCCO2)nc1=O
InChIInChI=1S/C22H28N2O5/c1-26-9-2-3-16-4-5-19-17(13-16)6-8-24-20(19)14-21(23-22(24)25)29-10-7-18-15-27-11-12-28-18/h4-5,13-14,18H,2-3,6-12,15H2,1H3/t18-/m0/s1
InChIKeyFLGZXOHLMOAEEI-SFHVURJKSA-N
XLogP2.23
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(3-cyclopropylpropoxy)-2-[2-(1,4-dioxan-2-yl)ethoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 167136265
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974
2-[2-(1,4-dioxan-2-yl)ethoxy]-9-(2-propoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 130413276
9-[3-(cyclohexa-2,4-dien-1-ylamino)propyl]-2-[[(2R)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 166988958
9-(cyclopentyloxymethyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616642
2-(1,4-dioxan-2-ylmethoxy)-9-methyliodanuidyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163491913
9-(2,6-dimethoxy-3-pyridinyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71615920
2-(1,4-dioxan-2-ylmethoxy)-9-(3-methoxyphenyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617207
9-(3,3-dimethylbut-1-ynyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617444
9-(2,3-dimethoxyphenyl)-2-(1,4-dioxan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617672
2-(1,4-dioxan-2-ylmethoxy)-9-(4-phenylbut-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 147767751
2-(1,4-dioxan-2-ylmethoxy)-9-[(3-methyl-1,2-oxazol-5-yl)methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71617445

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 163553752) is 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is COCCCc1ccc2c(c1)CCn1c-2cc(OCC[C@H]2COCCO2)nc1=O.
What is the InChIKey of 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is FLGZXOHLMOAEEI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-26-9-2-3-16-4-5-19-17(13-16)6-8-24-20(19)14-21(23-22(24)25)29-10-7-18-15-27-11-12-28-18/h4-5,13-14,18H,2-3,6-12,15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 400.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 163553752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).