sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid

C22H25N2NaO3 — CID 173352529

IUPACsodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1c1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O3.Na.H/c25-20(26)12-6-2-5-10-18-13-15-24(21(18)17-8-3-1-4-9-17)22(27)19-11-7-14-23-16-19;;/h1-5,7-9,11,14,16,18,21H,6,10,12-13,15H2,(H,25,26);;/q;+1;-1/b5-2-;;/t18-,21-;;/m1../s1
InChIKeyPHLGTOGKJNRUBZ-USZCZXRVSA-N
MW388.44 g/mol
LogP1.21
Rot. Bonds7

About sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid

sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid (PubChem CID 173352529) has the molecular formula C22H25N2NaO3 and a molecular weight of 388.44 g/mol. Its IUPAC name is sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid.

Molecular Properties

Compound Namesodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid
PubChem CID173352529
Molecular FormulaC22H25N2NaO3
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namesodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\C[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1c1ccccc1.[H-].[Na+]
InChIInChI=1S/C22H24N2O3.Na.H/c25-20(26)12-6-2-5-10-18-13-15-24(21(18)17-8-3-1-4-9-17)22(27)19-11-7-14-23-16-19;;/h1-5,7-9,11,14,16,18,21H,6,10,12-13,15H2,(H,25,26);;/q;+1;-1/b5-2-;;/t18-,21-;;/m1../s1
InChIKeyPHLGTOGKJNRUBZ-USZCZXRVSA-N
XLogP1.21
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid with MolForge

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Related Compounds

(Z)-6-[2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]hex-4-enoic acid
CID 67829308
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 110288908
sodium;(Z)-6-[2-(4-chlorophenyl)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]hex-4-enoic acid;hydride
CID 173352698
(Z)-6-[(2S,4S,5R)-2-(furan-2-yl)-4-pyridin-3-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 10088804
[(2S)-2-phenylpiperazin-1-yl]-pyridin-3-ylmethanone
CID 94993839
sodium;(Z)-6-[(2S,3R)-1-(4-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidin-3-yl]hex-4-enoic acid;hydride
CID 173352485
(Z)-7-[(1S,2R,3S,4R)-3-pyridin-3-yl-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 14860292
2-[(3S,4S)-3-ethyl-1-(pyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 162812465
[2-(2-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 79549270

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid?
The IUPAC name of sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid (CID 173352529) is sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid.
What is the SMILES notation for sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid?
The canonical SMILES for sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid is O=C(O)CC/C=C\C[C@@H]1CCN(C(=O)c2cccnc2)[C@@H]1c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid?
The InChIKey is PHLGTOGKJNRUBZ-USZCZXRVSA-N. The full InChI is InChI=1S/C22H24N2O3.Na.H/c25-20(26)12-6-2-5-10-18-13-15-24(21(18)17-8-3-1-4-9-17)22(27)19-11-7-14-23-16-19;;/h1-5,7-9,11,14,16,18,21H,6,10,12-13,15H2,(H,25,26);;/q;+1;-1/b5-2-;;/t18-,21-;;/m1../s1.
What are the key properties of sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid?
sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid has a molecular weight of 388.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(Z)-6-[(2S,3R)-2-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]hex-4-enoic acid is sourced from PubChem (CID 173352529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).