N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide

C27H29N3O3 — CID 92635526

IUPACN-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
SMILESCc1ccc([C@@H]2CCCN2C(=O)Cn2cccc(C(=O)NCc3ccccc3)c2=O)cc1C
InChIInChI=1S/C27H29N3O3/c1-19-12-13-22(16-20(19)2)24-11-7-15-30(24)25(31)18-29-14-6-10-23(27(29)33)26(32)28-17-21-8-4-3-5-9-21/h3-6,8-10,12-14,16,24H,7,11,15,17-18H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKeyWLOLRUXFMOMKHC-DEOSSOPVSA-N
MW443.55 g/mol
LogP3.76
Rot. Bonds6

About N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide

N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide (PubChem CID 92635526) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
PubChem CID92635526
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
SMILESCc1ccc([C@@H]2CCCN2C(=O)Cn2cccc(C(=O)NCc3ccccc3)c2=O)cc1C
InChIInChI=1S/C27H29N3O3/c1-19-12-13-22(16-20(19)2)24-11-7-15-30(24)25(31)18-29-14-6-10-23(27(29)33)26(32)28-17-21-8-4-3-5-9-21/h3-6,8-10,12-14,16,24H,7,11,15,17-18H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKeyWLOLRUXFMOMKHC-DEOSSOPVSA-N
XLogP3.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[2-[(2S)-2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 92635426
N-benzyl-2-oxo-1-[2-oxo-2-[(2R)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyridine-3-carboxamide
CID 92635351
N-cyclopentyl-2-[3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-2-oxo-1-pyridinyl]acetamide
CID 92635216
N-cyclopentyl-1-[2-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 110246780
N-benzyl-1-[2-[(3R)-3-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 92635435
2-[3-[2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]-2-oxo-1-pyridinyl]-N-(1,3-thiazol-2-yl)acetamide
CID 110246831
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 95274537
3-[4-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-4-oxobutyl]quinazolin-4-one
CID 47078514
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
N-benzyl-4-methyl-2-[(2S)-1-[2-(2-propan-2-ylimidazol-1-yl)acetyl]pyrrolidin-2-yl]pyrimidine-5-carboxamide
CID 92637119
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide (CID 92635526) is N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide is Cc1ccc([C@@H]2CCCN2C(=O)Cn2cccc(C(=O)NCc3ccccc3)c2=O)cc1C.
What is the InChIKey of N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide?
The InChIKey is WLOLRUXFMOMKHC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-12-13-22(16-20(19)2)24-11-7-15-30(24)25(31)18-29-14-6-10-23(27(29)33)26(32)28-17-21-8-4-3-5-9-21/h3-6,8-10,12-14,16,24H,7,11,15,17-18H2,1-2H3,(H,28,32)/t24-/m0/s1.
What are the key properties of N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide?
N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 92635526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).