3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C21H24Cl2N4O — CID 168862601

IUPAC3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCC(C)(C)Nc1nccc2c1C1CCC(C2)N1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O/c1-21(2,3)26-19-18-12(8-9-24-19)10-14-5-7-17(18)27(14)20(28)25-13-4-6-15(22)16(23)11-13/h4,6,8-9,11,14,17H,5,7,10H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyLVKATHNEDRSQAZ-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.89
Rot. Bonds2

About 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 168862601) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID168862601
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCC(C)(C)Nc1nccc2c1C1CCC(C2)N1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N4O/c1-21(2,3)26-19-18-12(8-9-24-19)10-14-5-7-17(18)27(14)20(28)25-13-4-6-15(22)16(23)11-13/h4,6,8-9,11,14,17H,5,7,10H2,1-3H3,(H,24,26)(H,25,28)
InChIKeyLVKATHNEDRSQAZ-UHFFFAOYSA-N
XLogP5.89
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid
CID 175889194
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
N-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 175889160
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862503
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
(1R,9S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862401
N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862443
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862490
methyl 2-chloro-5-[(5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl)amino]benzoate
CID 168862786

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 168862601) is 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is CC(C)(C)Nc1nccc2c1C1CCC(C2)N1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is LVKATHNEDRSQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-21(2,3)26-19-18-12(8-9-24-19)10-14-5-7-17(18)27(14)20(28)25-13-4-6-15(22)16(23)11-13/h4,6,8-9,11,14,17H,5,7,10H2,1-3H3,(H,24,26)(H,25,28).
What are the key properties of 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 5.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 168862601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).