3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid

C26H21N3O7 — CID 1257875

IUPAC3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C
InChIInChI=1S/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)/b19-10+
InChIKeyKBBKLRWVHBMSDT-VXLYETTFSA-N
MW487.47 g/mol
LogP3.50
Rot. Bonds4

About 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid

3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid (PubChem CID 1257875) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
PubChem CID1257875
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C
InChIInChI=1S/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)/b19-10+
InChIKeyKBBKLRWVHBMSDT-VXLYETTFSA-N
XLogP3.50
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid?
The IUPAC name of 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid (CID 1257875) is 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid?
The canonical SMILES for 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C.
What is the InChIKey of 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid?
The InChIKey is KBBKLRWVHBMSDT-VXLYETTFSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-13-9-16(15(3)28(13)20-6-4-5-18(14(20)2)25(32)33)10-19-23(30)27-26(34)29(24(19)31)17-7-8-21-22(11-17)36-12-35-21/h4-11H,12H2,1-3H3,(H,32,33)(H,27,30,34)/b19-10+.
What are the key properties of 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid?
3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid has a molecular weight of 487.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoic acid is sourced from PubChem (CID 1257875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).