N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide

C27H26ClN3O3 — CID 123642268

IUPACN-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCCCC1C(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-3-9-20-25(33)31(26(34)27(20,2)17-18-10-5-4-6-11-18)23-14-13-19(16-21(23)28)30-24(32)22-12-7-8-15-29-22/h4-8,10-16,20H,3,9,17H2,1-2H3,(H,30,32)
InChIKeyYKISGEVCHNEQTP-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.53
Rot. Bonds7

About N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide

N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide (PubChem CID 123642268) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide
PubChem CID123642268
Molecular FormulaC27H26ClN3O3
Molecular Weight475.98 g/mol
Exact Mass475.17
IUPAC NameN-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide
SMILESCCCC1C(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C27H26ClN3O3/c1-3-9-20-25(33)31(26(34)27(20,2)17-18-10-5-4-6-11-18)23-14-13-19(16-21(23)28)30-24(32)22-12-7-8-15-29-22/h4-8,10-16,20H,3,9,17H2,1-2H3,(H,30,32)
InChIKeyYKISGEVCHNEQTP-UHFFFAOYSA-N
XLogP5.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide (CID 123642268) is N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide is CCCC1C(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C(=O)C1(C)Cc1ccccc1.
What is the InChIKey of N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide?
The InChIKey is YKISGEVCHNEQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-3-9-20-25(33)31(26(34)27(20,2)17-18-10-5-4-6-11-18)23-14-13-19(16-21(23)28)30-24(32)22-12-7-8-15-29-22/h4-8,10-16,20H,3,9,17H2,1-2H3,(H,30,32).
What are the key properties of N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide?
N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-benzyl-3-methyl-2,5-dioxo-4-propylpyrrolidin-1-yl)-3-chlorophenyl]pyridine-2-carboxamide is sourced from PubChem (CID 123642268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).