butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane

C30H48N3O2P — CID 144885290

IUPACbutane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane
SMILESCC.CCCC.COc1ccc(C2=CC(=O)N3C=C(N4CCC(CN(C)C)CC4)C=CC3P2)cc1C
InChIInChI=1S/C24H32N3O2P.C4H10.C2H6/c1-17-13-19(5-7-21(17)29-4)22-14-23(28)27-16-20(6-8-24(27)30-22)26-11-9-18(10-12-26)15-25(2)3;1-3-4-2;1-2/h5-8,13-14,16,18,24,30H,9-12,15H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyZXQNOQGYFHFNPP-UHFFFAOYSA-N
MW513.71 g/mol
LogP6.71
Rot. Bonds6

About butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane

butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane (PubChem CID 144885290) has the molecular formula C30H48N3O2P and a molecular weight of 513.71 g/mol. Its IUPAC name is butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane.

Molecular Properties

Compound Namebutane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane
PubChem CID144885290
Molecular FormulaC30H48N3O2P
Molecular Weight513.71 g/mol
Exact Mass513.35
IUPAC Namebutane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane
SMILESCC.CCCC.COc1ccc(C2=CC(=O)N3C=C(N4CCC(CN(C)C)CC4)C=CC3P2)cc1C
InChIInChI=1S/C24H32N3O2P.C4H10.C2H6/c1-17-13-19(5-7-21(17)29-4)22-14-23(28)27-16-20(6-8-24(27)30-22)26-11-9-18(10-12-26)15-25(2)3;1-3-4-2;1-2/h5-8,13-14,16,18,24,30H,9-12,15H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyZXQNOQGYFHFNPP-UHFFFAOYSA-N
XLogP6.71
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane with MolForge

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Related Compounds

7-(4-aminopiperidin-1-yl)-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 144885162
2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158885
2-(8-fluoro-2-methyl-1,8a-dihydroimidazo[1,2-a]pyridin-6-yl)-7-(4-methyl-1,4-diazepan-1-yl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
CID 135158748
3-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-4-methoxybenzaldehyde
CID 62017023
3-[4-[(dimethylamino)methyl]piperidin-1-yl]cyclopent-2-en-1-one
CID 104787803
[1-(4-methoxy-3-methylphenyl)piperidin-4-yl]methanol
CID 126696055
4-[(4-methoxy-N,3-dimethylanilino)methyl]cyclohexan-1-one
CID 115240070
methane;1-methoxy-4-(4-methoxy-3-methylphenyl)-2-methylbenzene
CID 161175155
[4-(ethylaminomethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 80550753
(E)-1-[5-[4-(dimethylamino)piperidin-1-yl]-2,3-dimethyl-2H-pyridin-1-yl]-3-(4-methoxy-3-methylphenyl)but-2-en-1-one;ethane
CID 144885280
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-5-fluoro-4-methylaniline
CID 103590157

Frequently Asked Questions

What is the IUPAC name of butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane?
The IUPAC name of butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane (CID 144885290) is butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane.
What is the SMILES notation for butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane?
The canonical SMILES for butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane is CC.CCCC.COc1ccc(C2=CC(=O)N3C=C(N4CCC(CN(C)C)CC4)C=CC3P2)cc1C.
What is the InChIKey of butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane?
The InChIKey is ZXQNOQGYFHFNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N3O2P.C4H10.C2H6/c1-17-13-19(5-7-21(17)29-4)22-14-23(28)27-16-20(6-8-24(27)30-22)26-11-9-18(10-12-26)15-25(2)3;1-3-4-2;1-2/h5-8,13-14,16,18,24,30H,9-12,15H2,1-4H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane?
butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane has a molecular weight of 513.71 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;7-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(4-methoxy-3-methylphenyl)-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one;ethane is sourced from PubChem (CID 144885290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).