(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid

C20H26N4O3 — CID 166284546

IUPAC(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCC(C)(C)c1ncc2c(n1)CC1CCC2N1C(=O)N[C@@H]1C[C@]2(C(=O)O)C[C@H]12
InChIInChI=1S/C20H26N4O3/c1-19(2,3)16-21-9-11-13(22-16)6-10-4-5-15(11)24(10)18(27)23-14-8-20(17(25)26)7-12(14)20/h9-10,12,14-15H,4-8H2,1-3H3,(H,23,27)(H,25,26)/t10?,12-,14-,15?,20-/m1/s1
InChIKeyJNCDKTBUWCWPHM-WEJQDHTPSA-N
MW370.45 g/mol
LogP2.41
Rot. Bonds2

About (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid

(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 166284546) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID166284546
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESCC(C)(C)c1ncc2c(n1)CC1CCC2N1C(=O)N[C@@H]1C[C@]2(C(=O)O)C[C@H]12
InChIInChI=1S/C20H26N4O3/c1-19(2,3)16-21-9-11-13(22-16)6-10-4-5-15(11)24(10)18(27)23-14-8-20(17(25)26)7-12(14)20/h9-10,12,14-15H,4-8H2,1-3H3,(H,23,27)(H,25,26)/t10?,12-,14-,15?,20-/m1/s1
InChIKeyJNCDKTBUWCWPHM-WEJQDHTPSA-N
XLogP2.41
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid (CID 166284546) is (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is CC(C)(C)c1ncc2c(n1)CC1CCC2N1C(=O)N[C@@H]1C[C@]2(C(=O)O)C[C@H]12.
What is the InChIKey of (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is JNCDKTBUWCWPHM-WEJQDHTPSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-19(2,3)16-21-9-11-13(22-16)6-10-4-5-15(11)24(10)18(27)23-14-8-20(17(25)26)7-12(14)20/h9-10,12,14-15H,4-8H2,1-3H3,(H,23,27)(H,25,26)/t10?,12-,14-,15?,20-/m1/s1.
What are the key properties of (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid?
(1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-[(5-tert-butyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl)amino]bicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 166284546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).