6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile

C23H27N5O3 — CID 55819694

IUPAC6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
SMILESCN1C(=C(C#N)C(=O)CCC(=O)N2CCN(C(=O)C3CC3)CC2)N(C)c2ccccc21
InChIInChI=1S/C23H27N5O3/c1-25-18-5-3-4-6-19(18)26(2)22(25)17(15-24)20(29)9-10-21(30)27-11-13-28(14-12-27)23(31)16-7-8-16/h3-6,16H,7-14H2,1-2H3
InChIKeyDVWYKOOZGGTPLX-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.74
Rot. Bonds5

About 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile

6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile (PubChem CID 55819694) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile.

Molecular Properties

Compound Name6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
PubChem CID55819694
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile
SMILESCN1C(=C(C#N)C(=O)CCC(=O)N2CCN(C(=O)C3CC3)CC2)N(C)c2ccccc21
InChIInChI=1S/C23H27N5O3/c1-25-18-5-3-4-6-19(18)26(2)22(25)17(15-24)20(29)9-10-21(30)27-11-13-28(14-12-27)23(31)16-7-8-16/h3-6,16H,7-14H2,1-2H3
InChIKeyDVWYKOOZGGTPLX-UHFFFAOYSA-N
XLogP1.74
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile?
The IUPAC name of 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile (CID 55819694) is 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile.
What is the SMILES notation for 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile?
The canonical SMILES for 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile is CN1C(=C(C#N)C(=O)CCC(=O)N2CCN(C(=O)C3CC3)CC2)N(C)c2ccccc21.
What is the InChIKey of 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile?
The InChIKey is DVWYKOOZGGTPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-25-18-5-3-4-6-19(18)26(2)22(25)17(15-24)20(29)9-10-21(30)27-11-13-28(14-12-27)23(31)16-7-8-16/h3-6,16H,7-14H2,1-2H3.
What are the key properties of 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile?
6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile has a molecular weight of 421.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3,6-dioxohexanenitrile is sourced from PubChem (CID 55819694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).