2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile

C21H29N5 — CID 54324995

IUPAC2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile
SMILESCN1CCN(C2=C3CN(C)CC34CC(=CC#N)CC=C4N(C)C=C2)CC1
InChIInChI=1S/C21H29N5/c1-23-10-12-26(13-11-23)19-7-9-25(3)20-5-4-17(6-8-22)14-21(20)16-24(2)15-18(19)21/h5-7,9H,4,10-16H2,1-3H3
InChIKeySUHCXELMRSELHT-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.01
Rot. Bonds1

About 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile

2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile (PubChem CID 54324995) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile
PubChem CID54324995
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile
SMILESCN1CCN(C2=C3CN(C)CC34CC(=CC#N)CC=C4N(C)C=C2)CC1
InChIInChI=1S/C21H29N5/c1-23-10-12-26(13-11-23)19-7-9-25(3)20-5-4-17(6-8-22)14-21(20)16-24(2)15-18(19)21/h5-7,9H,4,10-16H2,1-3H3
InChIKeySUHCXELMRSELHT-UHFFFAOYSA-N
XLogP2.01
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile?
The IUPAC name of 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile (CID 54324995) is 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile.
What is the SMILES notation for 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile?
The canonical SMILES for 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile is CN1CCN(C2=C3CN(C)CC34CC(=CC#N)CC=C4N(C)C=C2)CC1.
What is the InChIKey of 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile?
The InChIKey is SUHCXELMRSELHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-23-10-12-26(13-11-23)19-7-9-25(3)20-5-4-17(6-8-22)14-21(20)16-24(2)15-18(19)21/h5-7,9H,4,10-16H2,1-3H3.
What are the key properties of 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile?
2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile has a molecular weight of 351.50 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,9-dimethyl-6-(4-methylpiperazin-1-yl)-3,9-diazatricyclo[8.4.0.01,5]tetradeca-5,7,10-trien-13-ylidene]acetonitrile is sourced from PubChem (CID 54324995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).