(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

C25H27N4O4+ — CID 87648724

IUPAC(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCCCC3=O)cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-2-17-6-12-20(13-7-17)29(24(27)33)16-21(30)15-25(29,23(26)32)18-8-10-19(11-9-18)28-14-4-3-5-22(28)31/h1,6-13,21,30H,3-5,14-16H2,(H3-,26,27,32,33)/p+1/t21-,25-,29?/m1/s1
InChIKeyXQSNUPBQRGXCMZ-OOSJUCDLSA-O
MW447.52 g/mol
LogP1.72
Rot. Bonds4

About (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648724) has the molecular formula C25H27N4O4+ and a molecular weight of 447.52 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648724
Molecular FormulaC25H27N4O4+
Molecular Weight447.52 g/mol
Exact Mass447.20
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCCCC3=O)cc2)cc1
InChIInChI=1S/C25H26N4O4/c1-2-17-6-12-20(13-7-17)29(24(27)33)16-21(30)15-25(29,23(26)32)18-8-10-19(11-9-18)28-14-4-3-5-22(28)31/h1,6-13,21,30H,3-5,14-16H2,(H3-,26,27,32,33)/p+1/t21-,25-,29?/m1/s1
InChIKeyXQSNUPBQRGXCMZ-OOSJUCDLSA-O
XLogP1.72
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648984
(2R)-1-(4-ethynylphenyl)-2-[4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648030
(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87648274
1-(4-ethynylphenyl)pyrrolidin-2-one
CID 134367557
(2R,4R)-1-(4-chlorophenyl)-4-hydroxy-2-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
CID 87631836
1-(4-aminophenyl)piperidin-2-one
CID 11458178
1-[4-(2-oxopiperidin-1-yl)benzoyl]piperidine-4-carboxamide
CID 32978699
1-(4-aminophenyl)azepan-2-one
CID 58962781
1-(4-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168695945
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
5-oxo-1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-3-carboxamide
CID 168697848
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648724) is (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](O)C[C@]2(C(N)=O)c2ccc(N3CCCCC3=O)cc2)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is XQSNUPBQRGXCMZ-OOSJUCDLSA-O. The full InChI is InChI=1S/C25H26N4O4/c1-2-17-6-12-20(13-7-17)29(24(27)33)16-21(30)15-25(29,23(26)32)18-8-10-19(11-9-18)28-14-4-3-5-22(28)31/h1,6-13,21,30H,3-5,14-16H2,(H3-,26,27,32,33)/p+1/t21-,25-,29?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 447.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-ethynylphenyl)-4-hydroxy-2-[4-(2-oxopiperidin-1-yl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).