3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide

C26H32N4O3 — CID 26341693

IUPAC3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O
InChIInChI=1S/C26H32N4O3/c1-2-13-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(16-20)15-19-8-4-3-5-9-19/h2-5,8-9,17-18,20-21H,1,6-7,10-16H2,(H,27,32)(H,28,33)/t20-/m0/s1
InChIKeyMDUJLSJTYHUIQO-FQEVSTJZSA-N
MW448.57 g/mol
LogP2.88
Rot. Bonds8

About 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide

3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide (PubChem CID 26341693) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
PubChem CID26341693
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
SMILESC=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O
InChIInChI=1S/C26H32N4O3/c1-2-13-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(16-20)15-19-8-4-3-5-9-19/h2-5,8-9,17-18,20-21H,1,6-7,10-16H2,(H,27,32)(H,28,33)/t20-/m0/s1
InChIKeyMDUJLSJTYHUIQO-FQEVSTJZSA-N
XLogP2.88
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(3R)-1-benzylpyrrolidin-3-yl]-5-N-(cyclohexylmethyl)-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
CID 42246750
3-N-(1-benzylpyrrolidin-3-yl)-5-N-(cyclohexylmethyl)-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
CID 45169086
1-benzyl-3-N-(2,3-dihydro-1H-inden-2-yl)-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 42471213
5-N-benzyl-3-N-(1-benzylpyrrolidin-3-yl)-4-oxo-1-propan-2-ylpyridine-3,5-dicarboxamide
CID 45250841
1-cyclopentyl-5-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-4-oxo-N-prop-2-enylpyridine-3-carboxamide
CID 26334451
N-(1-benzylpyrrolidin-3-yl)-2-phenylbenzamide
CID 46546920
N-(1-benzylpiperidin-3-yl)-2-methylbenzamide
CID 42958722
N-[3-[(1-benzylpyrrolidin-3-yl)amino]-3-oxopropyl]-2-methylbenzamide
CID 24633033
N-(1-benzylpyrrolidin-3-yl)-5-chloro-2-fluorobenzamide
CID 18156432
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
(3R)-1-benzyl-N-prop-2-enylpiperidine-3-carboxamide
CID 93490114
N-(1-benzylpyrrolidin-3-yl)-2,4-dimethylbenzamide
CID 18156319

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The IUPAC name of 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide (CID 26341693) is 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide.
What is the SMILES notation for 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The canonical SMILES for 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide is C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1=O.
What is the InChIKey of 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
The InChIKey is MDUJLSJTYHUIQO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-2-13-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(16-20)15-19-8-4-3-5-9-19/h2-5,8-9,17-18,20-21H,1,6-7,10-16H2,(H,27,32)(H,28,33)/t20-/m0/s1.
What are the key properties of 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide?
3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide has a molecular weight of 448.57 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3S)-1-benzylpyrrolidin-3-yl]-1-cyclopentyl-4-oxo-5-N-prop-2-enylpyridine-3,5-dicarboxamide is sourced from PubChem (CID 26341693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).