N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C20H25N3O — CID 69246809

IUPACN-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)(C)C)c3c2C2CCC3C2)cc1
InChIInChI=1S/C20H25N3O/c1-12-5-9-15(10-6-12)23-18-14-8-7-13(11-14)16(18)17(22-23)19(24)21-20(2,3)4/h5-6,9-10,13-14H,7-8,11H2,1-4H3,(H,21,24)
InChIKeyJBSJBRDJSPLAOZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.07
Rot. Bonds2

About N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 69246809) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
PubChem CID69246809
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC(C)(C)C)c3c2C2CCC3C2)cc1
InChIInChI=1S/C20H25N3O/c1-12-5-9-15(10-6-12)23-18-14-8-7-13(11-14)16(18)17(22-23)19(24)21-20(2,3)4/h5-6,9-10,13-14H,7-8,11H2,1-4H3,(H,21,24)
InChIKeyJBSJBRDJSPLAOZ-UHFFFAOYSA-N
XLogP4.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The IUPAC name of N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 69246809) is N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.
What is the SMILES notation for N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The canonical SMILES for N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is Cc1ccc(-n2nc(C(=O)NC(C)(C)C)c3c2C2CCC3C2)cc1.
What is the InChIKey of N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
The InChIKey is JBSJBRDJSPLAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-12-5-9-15(10-6-12)23-18-14-8-7-13(11-14)16(18)17(22-23)19(24)21-20(2,3)4/h5-6,9-10,13-14H,7-8,11H2,1-4H3,(H,21,24).
What are the key properties of N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?
N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methylphenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 69246809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).