2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide

C23H22N4O3 — CID 95762009

IUPAC2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide
SMILESC#CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)c1
InChIInChI=1S/C23H22N4O3/c1-3-12-30-17-7-4-6-16(14-17)24-22(28)23(29)27-11-5-8-20(27)21-25-18-10-9-15(2)13-19(18)26-21/h1,4,6-7,9-10,13-14,20H,5,8,11-12H2,2H3,(H,24,28)(H,25,26)/t20-/m1/s1
InChIKeyORWLGOPWBLBHTB-HXUWFJFHSA-N
MW402.45 g/mol
LogP3.19
Rot. Bonds4

About 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide

2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide (PubChem CID 95762009) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide
PubChem CID95762009
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide
SMILESC#CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)c1
InChIInChI=1S/C23H22N4O3/c1-3-12-30-17-7-4-6-16(14-17)24-22(28)23(29)27-11-5-8-20(27)21-25-18-10-9-15(2)13-19(18)26-21/h1,4,6-7,9-10,13-14,20H,5,8,11-12H2,2H3,(H,24,28)(H,25,26)/t20-/m1/s1
InChIKeyORWLGOPWBLBHTB-HXUWFJFHSA-N
XLogP3.19
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60604668
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 99996532
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 48997627
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
2-(6-methyl-1H-benzimidazol-2-yl)-N-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboxamide
CID 139000386
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide?
The IUPAC name of 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide (CID 95762009) is 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide is C#CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)c1.
What is the InChIKey of 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide?
The InChIKey is ORWLGOPWBLBHTB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-3-12-30-17-7-4-6-16(14-17)24-22(28)23(29)27-11-5-8-20(27)21-25-18-10-9-15(2)13-19(18)26-21/h1,4,6-7,9-10,13-14,20H,5,8,11-12H2,2H3,(H,24,28)(H,25,26)/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide?
2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide has a molecular weight of 402.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxo-N-(3-prop-2-ynoxyphenyl)acetamide is sourced from PubChem (CID 95762009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).