2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C23H24N4O4 — CID 9367861

IUPAC2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)n2c1
InChIInChI=1S/C23H24N4O4/c1-16-6-7-21-24-17(12-22(28)27(21)13-16)14-25-8-10-26(11-9-25)23(29)20-15-30-18-4-2-3-5-19(18)31-20/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeyLJGXZSRTHGSAJF-FQEVSTJZSA-N
MW420.47 g/mol
LogP1.49
Rot. Bonds3

About 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9367861) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9367861
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)n2c1
InChIInChI=1S/C23H24N4O4/c1-16-6-7-21-24-17(12-22(28)27(21)13-16)14-25-8-10-26(11-9-25)23(29)20-15-30-18-4-2-3-5-19(18)31-20/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1
InChIKeyLJGXZSRTHGSAJF-FQEVSTJZSA-N
XLogP1.49
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-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

Related Compounds

2-[[4-(3-chlorobenzoyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 55543571
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9368201
2-[(4-aminopiperidin-1-yl)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 43556457
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46559558
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]piperazin-1-yl]methanone
CID 43049593
7-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119923563
2-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 9126858
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 167872199
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 9206239
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(2,5-dimethylphenyl)sulfonylethyl]piperazin-1-yl]methanone
CID 42914195

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 9367861) is 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)n2c1.
What is the InChIKey of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LJGXZSRTHGSAJF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-16-6-7-21-24-17(12-22(28)27(21)13-16)14-25-8-10-26(11-9-25)23(29)20-15-30-18-4-2-3-5-19(18)31-20/h2-7,12-13,20H,8-11,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 420.47 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9367861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).