4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide

C22H20N6O2 — CID 18834915

IUPAC4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H20N6O2/c1-12-4-6-13(7-5-12)19(29)27-28-20(30)22-9-8-14(21(22,2)3)17-18(22)26-16(11-24)15(10-23)25-17/h4-7,14H,8-9H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDIBIOWDNTPSZAL-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.14
Rot. Bonds2

About 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide

4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide (PubChem CID 18834915) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide.

Molecular Properties

Compound Name4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
PubChem CID18834915
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide
SMILESCc1ccc(C(=O)NNC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1
InChIInChI=1S/C22H20N6O2/c1-12-4-6-13(7-5-12)19(29)27-28-20(30)22-9-8-14(21(22,2)3)17-18(22)26-16(11-24)15(10-23)25-17/h4-7,14H,8-9H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyDIBIOWDNTPSZAL-UHFFFAOYSA-N
XLogP2.14
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,8R)-4,5-dicyano-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxylic acid
CID 23309784
4,5-dicyano-N-(2-fluorophenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834813
4,5-dicyano-N-(4-ethylphenyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834840
4,5-dicyano-11,11-dimethyl-N-pyridin-2-yl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834956
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-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
(1R,8S)-4,5-dicyano-N-(3-methoxypropyl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 98153118
6,7-dichloro-N'-(4-fluorobenzoyl)-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
CID 18834754
4,5-dicyano-11,11-dimethyl-N-(pyridin-3-ylmethyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834835
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
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
4,5-dicyano-N-(9-ethylcarbazol-3-yl)-11,11-dimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18834832

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The IUPAC name of 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) is 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide.
What is the SMILES notation for 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The canonical SMILES for 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide is Cc1ccc(C(=O)NNC(=O)C23CCC(c4nc(C#N)c(C#N)nc42)C3(C)C)cc1.
What is the InChIKey of 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
The InChIKey is DIBIOWDNTPSZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-12-4-6-13(7-5-12)19(29)27-28-20(30)22-9-8-14(21(22,2)3)17-18(22)26-16(11-24)15(10-23)25-17/h4-7,14H,8-9H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide?
4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide has a molecular weight of 400.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyano-11,11-dimethyl-N'-(4-methylbenzoyl)-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carbohydrazide is sourced from PubChem (CID 18834915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).