11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile

C24H24N6O — CID 18834823

IUPAC11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
SMILESCC1(C)C2CCC1(C(=O)N1CCN(c3ccccc3)CC1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C24H24N6O/c1-23(2)17-8-9-24(23,21-20(17)27-18(14-25)19(15-26)28-21)22(31)30-12-10-29(11-13-30)16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
InChIKeyBVWVHAKWAJMVLV-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.72
Rot. Bonds2

About 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile

11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile (PubChem CID 18834823) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile.

Molecular Properties

Compound Name11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
PubChem CID18834823
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile
SMILESCC1(C)C2CCC1(C(=O)N1CCN(c3ccccc3)CC1)c1nc(C#N)c(C#N)nc12
InChIInChI=1S/C24H24N6O/c1-23(2)17-8-9-24(23,21-20(17)27-18(14-25)19(15-26)28-21)22(31)30-12-10-29(11-13-30)16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
InChIKeyBVWVHAKWAJMVLV-UHFFFAOYSA-N
XLogP2.72
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile with MolForge

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Related Compounds

N-(2-chlorophenyl)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834894
4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834915
4,5-dicyano-N-(1-methoxypropan-2-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834797
4,5-dicyano-N'-[2-(2,4-dichlorophenoxy)acetyl]-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
CID 18834932
4,5-dicyano-11,11-dimethyl-N-(6-nitro-1,3-benzodioxol-5-yl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834949
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 108978161
[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
CID 7366977
(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98115733
(1-phenylcyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 4048114
[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 99932161
N-[(2-methylphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108974926
3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
CID 2763621

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile?
The IUPAC name of 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile (CID 18834823) is 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile.
What is the SMILES notation for 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile?
The canonical SMILES for 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile is CC1(C)C2CCC1(C(=O)N1CCN(c3ccccc3)CC1)c1nc(C#N)c(C#N)nc12.
What is the InChIKey of 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile?
The InChIKey is BVWVHAKWAJMVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-23(2)17-8-9-24(23,21-20(17)27-18(14-25)19(15-26)28-21)22(31)30-12-10-29(11-13-30)16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3.
What are the key properties of 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile?
11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile has a molecular weight of 412.50 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-1-(4-phenylpiperazine-1-carbonyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarbonitrile is sourced from PubChem (CID 18834823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).