(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

C26H25N4O4+ — CID 87648274

IUPAC(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-3-18-7-13-21(14-8-18)30(25(28)33)17-22(34-2)16-26(30,24(27)32)19-9-11-20(12-10-19)29-15-5-4-6-23(29)31/h1,4-15,22H,16-17H2,2H3,(H3-,27,28,32,33)/p+1/t22-,26-,30?/m1/s1
InChIKeyWIHAZZDTFIHZCA-VBOLWYJRSA-O
MW457.51 g/mol
LogP2.00
Rot. Bonds5

About (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648274) has the molecular formula C26H25N4O4+ and a molecular weight of 457.51 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648274
Molecular FormulaC26H25N4O4+
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-3-18-7-13-21(14-8-18)30(25(28)33)17-22(34-2)16-26(30,24(27)32)19-9-11-20(12-10-19)29-15-5-4-6-23(29)31/h1,4-15,22H,16-17H2,2H3,(H3-,27,28,32,33)/p+1/t22-,26-,30?/m1/s1
InChIKeyWIHAZZDTFIHZCA-VBOLWYJRSA-O
XLogP2.00
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648274) is (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)cc2)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is WIHAZZDTFIHZCA-VBOLWYJRSA-O. The full InChI is InChI=1S/C26H24N4O4/c1-3-18-7-13-21(14-8-18)30(25(28)33)17-22(34-2)16-26(30,24(27)32)19-9-11-20(12-10-19)29-15-5-4-6-23(29)31/h1,4-15,22H,16-17H2,2H3,(H3-,27,28,32,33)/p+1/t22-,26-,30?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-ethynylphenyl)-4-methoxy-2-[4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).