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

C24H32N3O2P — CID 135158885

IUPAC2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCCC(C)c1cc(C2=CC(=O)N3C=C(N4CCNC[C@H]4C)C=CC3P2)ccc1OC
InChIInChI=1S/C24H32N3O2P/c1-5-16(2)20-12-18(6-8-21(20)29-4)22-13-23(28)27-15-19(7-9-24(27)30-22)26-11-10-25-14-17(26)3/h6-9,12-13,15-17,24-25,30H,5,10-11,14H2,1-4H3/t16?,17-,24?/m1/s1
InChIKeyDGZNHFQQXAHQAR-VTPMOLMCSA-N
MW425.51 g/mol
LogP4.10
Rot. Bonds5

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

2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one (PubChem CID 135158885) has the molecular formula C24H32N3O2P and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.

Molecular Properties

Compound Name2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
PubChem CID135158885
Molecular FormulaC24H32N3O2P
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one
SMILESCCC(C)c1cc(C2=CC(=O)N3C=C(N4CCNC[C@H]4C)C=CC3P2)ccc1OC
InChIInChI=1S/C24H32N3O2P/c1-5-16(2)20-12-18(6-8-21(20)29-4)22-13-23(28)27-15-19(7-9-24(27)30-22)26-11-10-25-14-17(26)3/h6-9,12-13,15-17,24-25,30H,5,10-11,14H2,1-4H3/t16?,17-,24?/m1/s1
InChIKeyDGZNHFQQXAHQAR-VTPMOLMCSA-N
XLogP4.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The IUPAC name of 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) is 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one.
What is the SMILES notation for 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The canonical SMILES for 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is CCC(C)c1cc(C2=CC(=O)N3C=C(N4CCNC[C@H]4C)C=CC3P2)ccc1OC.
What is the InChIKey of 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
The InChIKey is DGZNHFQQXAHQAR-VTPMOLMCSA-N. The full InChI is InChI=1S/C24H32N3O2P/c1-5-16(2)20-12-18(6-8-21(20)29-4)22-13-23(28)27-15-19(7-9-24(27)30-22)26-11-10-25-14-17(26)3/h6-9,12-13,15-17,24-25,30H,5,10-11,14H2,1-4H3/t16?,17-,24?/m1/s1.
What are the key properties of 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one?
2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one has a molecular weight of 425.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-4-methoxyphenyl)-7-[(2R)-2-methylpiperazin-1-yl]-1,9a-dihydropyrido[1,2-a][1,3]azaphosphinin-4-one is sourced from PubChem (CID 135158885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).