2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H26N4O — CID 10410007

IUPAC2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3
InChIKeyBLKLQXLDCZQRPL-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.23
Rot. Bonds5

About 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10410007) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10410007
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3
InChIKeyBLKLQXLDCZQRPL-UHFFFAOYSA-N
XLogP4.23
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 695027

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10410007) is 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)C=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is BLKLQXLDCZQRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O/c1-21-24(13-8-14-29-21)26(20-28)30-15-17-31(18-16-30)27(32)19-25(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-14,19,26H,15-18H2,1H3.
What are the key properties of 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 422.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-diphenylprop-2-enoyl)piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10410007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).