3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide

C27H25N4O2+ — CID 123663149

IUPAC3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CC[C@@H](O)C2)cc1)c1cccc(C#C[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C27H24N4O2/c32-24-13-14-30(18-24)17-21-8-10-23(11-9-21)29-27(33)22-5-3-4-20(16-22)12-15-31-19-28-25-6-1-2-7-26(25)31/h1-11,16,19,24,32H,13-14,17-18H2,(H,29,33)/p+1/t24-/m1/s1
InChIKeyRHRORGNGHVBQOE-XMMPIXPASA-O
MW437.52 g/mol
LogP3.13
Rot. Bonds4

About 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide

3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide (PubChem CID 123663149) has the molecular formula C27H25N4O2+ and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide
PubChem CID123663149
Molecular FormulaC27H25N4O2+
Molecular Weight437.52 g/mol
Exact Mass437.20
IUPAC Name3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CC[C@@H](O)C2)cc1)c1cccc(C#C[n+]2c[nH]c3ccccc32)c1
InChIInChI=1S/C27H24N4O2/c32-24-13-14-30(18-24)17-21-8-10-23(11-9-21)29-27(33)22-5-3-4-20(16-22)12-15-31-19-28-25-6-1-2-7-26(25)31/h1-11,16,19,24,32H,13-14,17-18H2,(H,29,33)/p+1/t24-/m1/s1
InChIKeyRHRORGNGHVBQOE-XMMPIXPASA-O
XLogP3.13
TPSA72.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]phenyl]benzamide
CID 71869671
3-[[3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl]-N-phenylbenzamide
CID 146128757
3-acetamido-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 55729046
3-amino-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119845030
N-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 166277796
N-(3-bromo-4-fluorophenyl)-3-[(3-hydroxypiperidin-1-yl)methyl]benzamide
CID 130255032
3-[(4-benzoylpiperidin-1-yl)methyl]-N-phenylbenzamide
CID 60523650
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-methylbenzamide
CID 145450109
3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134565
3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134564
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 111123246
3-[[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 146143912

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide?
The IUPAC name of 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide (CID 123663149) is 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide.
What is the SMILES notation for 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide?
The canonical SMILES for 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide is O=C(Nc1ccc(CN2CC[C@@H](O)C2)cc1)c1cccc(C#C[n+]2c[nH]c3ccccc32)c1.
What is the InChIKey of 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide?
The InChIKey is RHRORGNGHVBQOE-XMMPIXPASA-O. The full InChI is InChI=1S/C27H24N4O2/c32-24-13-14-30(18-24)17-21-8-10-23(11-9-21)29-27(33)22-5-3-4-20(16-22)12-15-31-19-28-25-6-1-2-7-26(25)31/h1-11,16,19,24,32H,13-14,17-18H2,(H,29,33)/p+1/t24-/m1/s1.
What are the key properties of 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide?
3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide has a molecular weight of 437.52 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-benzimidazol-1-ium-1-yl)ethynyl]-N-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 123663149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).