4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one

C23H19N3O4 — CID 72715861

IUPAC4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=CC2c2cccnc2)cc1
InChIInChI=1S/C23H19N3O4/c1-28-18-7-5-17(6-8-18)26-20(15-3-2-10-24-13-15)12-19(23(26)27)25-16-4-9-21-22(11-16)30-14-29-21/h2-13,20,25H,14H2,1H3
InChIKeyCKBHXKAJHVFZQM-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.90
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one

4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 72715861) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID72715861
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=CC2c2cccnc2)cc1
InChIInChI=1S/C23H19N3O4/c1-28-18-7-5-17(6-8-18)26-20(15-3-2-10-24-13-15)12-19(23(26)27)25-16-4-9-21-22(11-16)30-14-29-21/h2-13,20,25H,14H2,1H3
InChIKeyCKBHXKAJHVFZQM-UHFFFAOYSA-N
XLogP3.90
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one (CID 72715861) is 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(Nc3ccc4c(c3)OCO4)=CC2c2cccnc2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is CKBHXKAJHVFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-28-18-7-5-17(6-8-18)26-20(15-3-2-10-24-13-15)12-19(23(26)27)25-16-4-9-21-22(11-16)30-14-29-21/h2-13,20,25H,14H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one?
4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 401.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-1-(4-methoxyphenyl)-2-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 72715861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).