2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C20H24N3O2P — CID 144885373

IUPAC2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc1
InChIInChI=1S/C20H24N3O2P/c1-14-12-22(10-9-21-14)16-5-8-20-23(13-16)19(24)11-18(26-20)15-3-6-17(25-2)7-4-15/h3-8,11,13-14,20-21,26H,9-10,12H2,1-2H3/t14-,20?/m0/s1
InChIKeyLVFGFZHBXZSYBL-PVCZSOGJSA-N
MW369.41 g/mol
LogP2.59
Rot. Bonds3

About 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 144885373) has the molecular formula C20H24N3O2P and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID144885373
Molecular FormulaC20H24N3O2P
Molecular Weight369.41 g/mol
Exact Mass369.16
IUPAC Name2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCOc1ccc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc1
InChIInChI=1S/C20H24N3O2P/c1-14-12-22(10-9-21-14)16-5-8-20-23(13-16)19(24)11-18(26-20)15-3-6-17(25-2)7-4-15/h3-8,11,13-14,20-21,26H,9-10,12H2,1-2H3/t14-,20?/m0/s1
InChIKeyLVFGFZHBXZSYBL-PVCZSOGJSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methanimidoyl-5-methyl-4-(methylamino)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158817
2-(6-methylimidazo[1,2-a]pyrazin-2-yl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 142362082
2-(3,4-dimethoxyphenyl)-7-[4-(dimethylamino)cyclohexen-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885475
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
8-[3-(difluoromethoxy)-4-methoxyphenyl]-9-methyl-3-(3-methylpiperazin-1-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123181368
1-(4-methoxyphenyl)-2,3-dihydropyridin-6-one
CID 67005013
tert-butyl formate;1-(4-methoxyphenyl)-4-[(3S)-3-methylpiperazin-1-yl]phthalazine
CID 174622475
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
2-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119577033
(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one
CID 141490580
1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 144885373) is 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is COc1ccc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is LVFGFZHBXZSYBL-PVCZSOGJSA-N. The full InChI is InChI=1S/C20H24N3O2P/c1-14-12-22(10-9-21-14)16-5-8-20-23(13-16)19(24)11-18(26-20)15-3-6-17(25-2)7-4-15/h3-8,11,13-14,20-21,26H,9-10,12H2,1-2H3/t14-,20?/m0/s1.
What are the key properties of 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 369.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 144885373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).