(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide

C24H28N4O2 — CID 9488599

IUPAC(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2C)no1
InChIInChI=1S/C24H28N4O2/c1-17-13-21(19(3)28(17)23-14-18(2)30-26-23)9-10-24(29)25-22-11-12-27(16-22)15-20-7-5-4-6-8-20/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,25,29)/b10-9+/t22-/m1/s1
InChIKeyOZVNGXQWVZQPLA-DGSRBQDKSA-N
MW404.51 g/mol
LogP3.79
Rot. Bonds6

About (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide

(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide (PubChem CID 9488599) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
PubChem CID9488599
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2C)no1
InChIInChI=1S/C24H28N4O2/c1-17-13-21(19(3)28(17)23-14-18(2)30-26-23)9-10-24(29)25-22-11-12-27(16-22)15-20-7-5-4-6-8-20/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,25,29)/b10-9+/t22-/m1/s1
InChIKeyOZVNGXQWVZQPLA-DGSRBQDKSA-N
XLogP3.79
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
(E)-N-(1-benzylpyrrolidin-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17452538
(E)-N-(1-benzylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26691379
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652562
3-(2-chlorophenyl)-N-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]prop-2-enamide
CID 171137288
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 95145261
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166195501
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 9268823
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide (CID 9488599) is (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide is Cc1cc(-n2c(C)cc(/C=C/C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2C)no1.
What is the InChIKey of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide?
The InChIKey is OZVNGXQWVZQPLA-DGSRBQDKSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-17-13-21(19(3)28(17)23-14-18(2)30-26-23)9-10-24(29)25-22-11-12-27(16-22)15-20-7-5-4-6-8-20/h4-10,13-14,22H,11-12,15-16H2,1-3H3,(H,25,29)/b10-9+/t22-/m1/s1.
What are the key properties of (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide?
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 9488599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).