3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C21H24ClN3O — CID 67029401

IUPAC3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H24ClN3O/c22-15-8-10-17(11-9-15)25-20-14-7-6-13(12-14)18(20)19(24-25)21(26)23-16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,23,26)
InChIKeyHJNNMYQWCZGLOT-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.95
Rot. Bonds3

About 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029401) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID67029401
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1
InChIInChI=1S/C21H24ClN3O/c22-15-8-10-17(11-9-15)25-20-14-7-6-13(12-14)18(20)19(24-25)21(26)23-16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,23,26)
InChIKeyHJNNMYQWCZGLOT-UHFFFAOYSA-N
XLogP4.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,7S)-3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15603150
N',3-bis(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
CID 67029287
N-tert-butyl-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029731
3-(4-chlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24953429
N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029981
(1S,7S)-3-(4-chlorophenyl)-N-(2-methoxyphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15603244
5-amino-1-(4-chlorophenyl)-N-cyclopentyltriazole-4-carboxamide
CID 6498258
N-tert-butyl-3-(3,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029368
N-tert-butyl-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 67029447
5-(4-chlorophenyl)-N-cyclopentyl-4-cyclopropyl-1,2-oxazole-3-carboxamide
CID 67121170
(1S,7S)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 15603816
1-(4-chlorophenyl)-N-cyclopentyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 941577

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029401) is 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2)c2c1C1CCC2C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is HJNNMYQWCZGLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c22-15-8-10-17(11-9-15)25-20-14-7-6-13(12-14)18(20)19(24-25)21(26)23-16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,23,26).
What are the key properties of 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 369.90 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-cyclohexyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).