(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

C22H21N3O2 — CID 40823659

IUPAC(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O2/c1-3-12-25-20-7-5-4-6-19(20)23-22(25)17-13-21(26)24(15-17)14-16-8-10-18(27-2)11-9-16/h1,4-11,17H,12-15H2,2H3/t17-/m0/s1
InChIKeySHBJDJDWWGNHLN-KRWDZBQOSA-N
MW359.43 g/mol
LogP3.19
Rot. Bonds5

About (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one

(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (PubChem CID 40823659) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
PubChem CID40823659
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
SMILESC#CCn1c([C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21
InChIInChI=1S/C22H21N3O2/c1-3-12-25-20-7-5-4-6-19(20)23-22(25)17-13-21(26)24(15-17)14-16-8-10-18(27-2)11-9-16/h1,4-11,17H,12-15H2,2H3/t17-/m0/s1
InChIKeySHBJDJDWWGNHLN-KRWDZBQOSA-N
XLogP3.19
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242774
1-[(4-methoxyphenyl)methyl]-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17005532
(4S)-1-[(4-methoxyphenyl)methyl]-4-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40823655
(4S)-1-(2-methoxyethyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 92717179
4-[1-[4-(4-methoxyphenoxy)butyl]benzimidazol-2-yl]-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242855
4-(1-decylbenzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 19242754
1-[(4-methoxyphenyl)methyl]-4-[1-(3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 19242808
(4R)-1-(2,5-dimethoxyphenyl)-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080640
4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-1-methylpyrrolidin-2-one
CID 17002259
1-butyl-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one
CID 17027774
(4S)-1-(4-methoxyphenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40792530
2-[2-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]benzimidazol-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 19242790

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one (CID 40823659) is (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is C#CCn1c([C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)nc2ccccc21.
What is the InChIKey of (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
The InChIKey is SHBJDJDWWGNHLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-12-25-20-7-5-4-6-19(20)23-22(25)17-13-21(26)24(15-17)14-16-8-10-18(27-2)11-9-16/h1,4-11,17H,12-15H2,2H3/t17-/m0/s1.
What are the key properties of (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one?
(4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one has a molecular weight of 359.43 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(4-methoxyphenyl)methyl]-4-(1-prop-2-ynylbenzimidazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 40823659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).