3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C19H20N4O2 — CID 78869227

IUPAC3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)C2CC(=O)N(CC3CC3)C2)nc2ccccc21
InChIInChI=1S/C19H20N4O2/c1-22-16-5-3-2-4-15(16)21-19(22)14(9-20)18(25)13-8-17(24)23(11-13)10-12-6-7-12/h2-5,12-14H,6-8,10-11H2,1H3
InChIKeyMPXPFXQIEYOSSP-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.01
Rot. Bonds5

About 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 78869227) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID78869227
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c(C(C#N)C(=O)C2CC(=O)N(CC3CC3)C2)nc2ccccc21
InChIInChI=1S/C19H20N4O2/c1-22-16-5-3-2-4-15(16)21-19(22)14(9-20)18(25)13-8-17(24)23(11-13)10-12-6-7-12/h2-5,12-14H,6-8,10-11H2,1H3
InChIKeyMPXPFXQIEYOSSP-UHFFFAOYSA-N
XLogP2.01
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(2,6-dimethylpyrimidin-4-yl)-3-oxopropanenitrile
CID 95996757
1-(cyclopropylmethyl)-4-(1-methylbenzimidazol-2-yl)pyrrolidin-2-one
CID 23607619
(2S)-2-benzoyl-3-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
CID 98142517
3-[2-(4-fluorophenyl)cyclopropyl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78869242
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
(2R)-2-(1H-benzimidazol-2-yl)-3-[(3R)-1-(2-methylpropyl)-5-oxopyrrolidin-3-yl]-3-oxopropanenitrile
CID 97015892
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25390317
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589
1-methyl-N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 102564420
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 78869227) is 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cn1c(C(C#N)C(=O)C2CC(=O)N(CC3CC3)C2)nc2ccccc21.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is MPXPFXQIEYOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-22-16-5-3-2-4-15(16)21-19(22)14(9-20)18(25)13-8-17(24)23(11-13)10-12-6-7-12/h2-5,12-14H,6-8,10-11H2,1H3.
What are the key properties of 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 336.40 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-5-oxopyrrolidin-3-yl]-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 78869227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).