9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

C21H24N2O5 — CID 71616646

IUPAC9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CC3)ccc1-2
InChIInChI=1S/C21H24N2O5/c24-21-22-20(28-13-17-12-25-7-8-26-17)10-19-18-4-3-16(27-11-14-1-2-14)9-15(18)5-6-23(19)21/h3-4,9-10,14,17H,1-2,5-8,11-13H2/t17-/m0/s1
InChIKeyXFWPJCXTBXFACX-KRWDZBQOSA-N
MW384.43 g/mol
LogP2.05
Rot. Bonds6

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

9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71616646) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID71616646
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILESO=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CC3)ccc1-2
InChIInChI=1S/C21H24N2O5/c24-21-22-20(28-13-17-12-25-7-8-26-17)10-19-18-4-3-16(27-11-14-1-2-14)9-15(18)5-6-23(19)21/h3-4,9-10,14,17H,1-2,5-8,11-13H2/t17-/m0/s1
InChIKeyXFWPJCXTBXFACX-KRWDZBQOSA-N
XLogP2.05
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The IUPAC name of 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71616646) is 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The canonical SMILES for 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(OCC3CC3)ccc1-2.
What is the InChIKey of 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
The InChIKey is XFWPJCXTBXFACX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O5/c24-21-22-20(28-13-17-12-25-7-8-26-17)10-19-18-4-3-16(27-11-14-1-2-14)9-15(18)5-6-23(19)21/h3-4,9-10,14,17H,1-2,5-8,11-13H2/t17-/m0/s1.
What are the key properties of 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?
9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 384.43 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethoxy)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71616646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).