1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide

C29H29N3O5 — CID 101454056

IUPAC1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)N(Cc3ccccc3)C(C)(C(=O)Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-19-25(27(34)30-21-10-14-23(36-3)15-11-21)26(33)29(2,32(19)18-20-8-6-5-7-9-20)28(35)31-22-12-16-24(37-4)17-13-22/h5-17H,18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyYUHWGQMTFVQDBC-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.40
Rot. Bonds8

About 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide

1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide (PubChem CID 101454056) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide
PubChem CID101454056
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)N(Cc3ccccc3)C(C)(C(=O)Nc3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H29N3O5/c1-19-25(27(34)30-21-10-14-23(36-3)15-11-21)26(33)29(2,32(19)18-20-8-6-5-7-9-20)28(35)31-22-12-16-24(37-4)17-13-22/h5-17H,18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyYUHWGQMTFVQDBC-UHFFFAOYSA-N
XLogP4.40
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide?
The IUPAC name of 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide (CID 101454056) is 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide.
What is the SMILES notation for 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide?
The canonical SMILES for 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide is COc1ccc(NC(=O)C2=C(C)N(Cc3ccccc3)C(C)(C(=O)Nc3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide?
The InChIKey is YUHWGQMTFVQDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-19-25(27(34)30-21-10-14-23(36-3)15-11-21)26(33)29(2,32(19)18-20-8-6-5-7-9-20)28(35)31-22-12-16-24(37-4)17-13-22/h5-17H,18H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide?
1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-N,4-N-bis(4-methoxyphenyl)-2,5-dimethyl-3-oxopyrrole-2,4-dicarboxamide is sourced from PubChem (CID 101454056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).