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

C22H28N5OP — CID 135158817

IUPAC2-[3-methanimidoyl-5-methyl-4-(methylamino)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILES[H]/N=C/c1cc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc(C)c1NC
InChIInChI=1S/C22H28N5OP/c1-14-8-16(9-17(11-23)22(14)24-3)19-10-20(28)27-13-18(4-5-21(27)29-19)26-7-6-25-15(2)12-26/h4-5,8-11,13,15,21,23-25,29H,6-7,12H2,1-3H3/b23-11+/t15-,21?/m0/s1
InChIKeyVBXJLUOYLCZUIW-WVGHBEEBSA-N
MW409.47 g/mol
LogP2.93
Rot. Bonds4

About 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

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 (PubChem CID 135158817) has the molecular formula C22H28N5OP and a molecular weight of 409.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-methanimidoyl-5-methyl-4-(methylamino)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID135158817
Molecular FormulaC22H28N5OP
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name2-[3-methanimidoyl-5-methyl-4-(methylamino)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILES[H]/N=C/c1cc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc(C)c1NC
InChIInChI=1S/C22H28N5OP/c1-14-8-16(9-17(11-23)22(14)24-3)19-10-20(28)27-13-18(4-5-21(27)29-19)26-7-6-25-15(2)12-26/h4-5,8-11,13,15,21,23-25,29H,6-7,12H2,1-3H3/b23-11+/t15-,21?/m0/s1
InChIKeyVBXJLUOYLCZUIW-WVGHBEEBSA-N
XLogP2.93
TPSA71.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/c1cc(C2=CC(=O)N3C=C(N4CCN[C@@H](C)C4)C=CC3P2)cc(C)c1NC.
What is the InChIKey of 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?
The InChIKey is VBXJLUOYLCZUIW-WVGHBEEBSA-N. The full InChI is InChI=1S/C22H28N5OP/c1-14-8-16(9-17(11-23)22(14)24-3)19-10-20(28)27-13-18(4-5-21(27)29-19)26-7-6-25-15(2)12-26/h4-5,8-11,13,15,21,23-25,29H,6-7,12H2,1-3H3/b23-11+/t15-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135158817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).