(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C20H24N4O — CID 110196669

IUPAC(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCC(C)(C)NC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C20H24N4O/c1-20(2,3)23-19(25)24-14-9-10-17(24)15-12-21-18(22-16(15)11-14)13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,23,25)/t14-,17+/m0/s1
InChIKeyJNFOUDAZPZVLAZ-WMLDXEAASA-N
MW336.44 g/mol
LogP3.71
Rot. Bonds1

About (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 110196669) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID110196669
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCC(C)(C)NC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2
InChIInChI=1S/C20H24N4O/c1-20(2,3)23-19(25)24-14-9-10-17(24)15-12-21-18(22-16(15)11-14)13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,23,25)/t14-,17+/m0/s1
InChIKeyJNFOUDAZPZVLAZ-WMLDXEAASA-N
XLogP3.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-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

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 110196669) is (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is CC(C)(C)NC(=O)N1[C@H]2CC[C@@H]1c1cnc(-c3ccccc3)nc1C2.
What is the InChIKey of (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is JNFOUDAZPZVLAZ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)23-19(25)24-14-9-10-17(24)15-12-21-18(22-16(15)11-14)13-7-5-4-6-8-13/h4-8,12,14,17H,9-11H2,1-3H3,(H,23,25)/t14-,17+/m0/s1.
What are the key properties of (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 110196669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).