(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one

C17H25N3O — CID 42436394

IUPAC(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
SMILESC=CCNCC[C@@H]1CCC(=O)N1CCCc1ccncc1
InChIInChI=1S/C17H25N3O/c1-2-10-18-13-9-16-5-6-17(21)20(16)14-3-4-15-7-11-19-12-8-15/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2/t16-/m0/s1
InChIKeyNMAHCPFYLUHSQE-INIZCTEOSA-N
MW287.41 g/mol
LogP2.17
Rot. Bonds9

About (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one

(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one (PubChem CID 42436394) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
PubChem CID42436394
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
SMILESC=CCNCC[C@@H]1CCC(=O)N1CCCc1ccncc1
InChIInChI=1S/C17H25N3O/c1-2-10-18-13-9-16-5-6-17(21)20(16)14-3-4-15-7-11-19-12-8-15/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2/t16-/m0/s1
InChIKeyNMAHCPFYLUHSQE-INIZCTEOSA-N
XLogP2.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
CID 25364988
(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one
CID 25364995
5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-(2-pyridin-4-ylethyl)pyrrolidin-2-one
CID 45249931
5-[2-(2-phenoxyethylamino)ethyl]-1-(3-phenylpropyl)pyrrolidin-2-one
CID 45173022
1-[(3,4-dimethoxyphenyl)methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
CID 118757532
(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
CID 42164276
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-5-[2-(prop-2-enylamino)ethyl]pyrrolidin-2-one
CID 45194873
5-(3-hydroxy-4-phenylbutyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 141051943
1-butan-2-yl-5-[2-(pyridin-4-ylmethylamino)ethyl]pyrrolidin-2-one
CID 45245717
5-[2-(ethylamino)ethyl]-1-(3-methylsulfanylpropyl)pyrrolidin-2-one
CID 56859292
1-[2-(4-fluorophenyl)ethyl]-5-[2-[(4-methoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 45185202
(5S)-1-[2-(3-methoxyphenyl)ethyl]-5-[2-(pyridin-2-ylmethylamino)ethyl]pyrrolidin-2-one
CID 26355058

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one (CID 42436394) is (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one is C=CCNCC[C@@H]1CCC(=O)N1CCCc1ccncc1.
What is the InChIKey of (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
The InChIKey is NMAHCPFYLUHSQE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-10-18-13-9-16-5-6-17(21)20(16)14-3-4-15-7-11-19-12-8-15/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2/t16-/m0/s1.
What are the key properties of (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one?
(5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one has a molecular weight of 287.41 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-(prop-2-enylamino)ethyl]-1-(3-pyridin-4-ylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 42436394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).