7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

C23H29N4OP — CID 145200146

IUPAC7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILES[H]/N=C/c1cc(C2=CC(=O)N3C=C(C4CCN(CC)CC4)C=CC3P2)ccc1NC
InChIInChI=1S/C23H29N4OP/c1-3-26-10-8-16(9-11-26)18-5-7-23-27(15-18)22(28)13-21(29-23)17-4-6-20(25-2)19(12-17)14-24/h4-7,12-16,23-25,29H,3,8-11H2,1-2H3/b24-14+
InChIKeyWOBXLJXLZOBNTE-ZVHZXABRSA-N
MW408.49 g/mol
LogP4.10
Rot. Bonds5

About 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one

7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 145200146) has the molecular formula C23H29N4OP and a molecular weight of 408.49 g/mol. Its IUPAC name is 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID145200146
Molecular FormulaC23H29N4OP
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILES[H]/N=C/c1cc(C2=CC(=O)N3C=C(C4CCN(CC)CC4)C=CC3P2)ccc1NC
InChIInChI=1S/C23H29N4OP/c1-3-26-10-8-16(9-11-26)18-5-7-23-27(15-18)22(28)13-21(29-23)17-4-6-20(25-2)19(12-17)14-24/h4-7,12-16,23-25,29H,3,8-11H2,1-2H3/b24-14+
InChIKeyWOBXLJXLZOBNTE-ZVHZXABRSA-N
XLogP4.10
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (CID 145200146) is 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is [H]/N=C/c1cc(C2=CC(=O)N3C=C(C4CCN(CC)CC4)C=CC3P2)ccc1NC.
What is the InChIKey of 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is WOBXLJXLZOBNTE-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H29N4OP/c1-3-26-10-8-16(9-11-26)18-5-7-23-27(15-18)22(28)13-21(29-23)17-4-6-20(25-2)19(12-17)14-24/h4-7,12-16,23-25,29H,3,8-11H2,1-2H3/b24-14+.
What are the key properties of 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 408.49 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylpiperidin-4-yl)-2-[3-methanimidoyl-4-(methylamino)phenyl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 145200146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).