tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C22H32N6O3 — CID 170565658

IUPACtert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C22H32N6O3/c1-20(2,3)31-19(30)27-12-22(13-27)10-26(11-22)18(29)25-8-21(9-25)6-16(7-21)28-14-23-17(24-28)15-4-5-15/h14-16H,4-13H2,1-3H3
InChIKeyGGGYCLZAZXCOOC-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 170565658) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID170565658
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Nametert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2
InChIInChI=1S/C22H32N6O3/c1-20(2,3)31-19(30)27-12-22(13-27)10-26(11-22)18(29)25-8-21(9-25)6-16(7-21)28-14-23-17(24-28)15-4-5-15/h14-16H,4-13H2,1-3H3
InChIKeyGGGYCLZAZXCOOC-UHFFFAOYSA-N
XLogP2.47
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate 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 tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 170565658) is tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(C(=O)N1CC3(CC(n4cnc(C5CC5)n4)C3)C1)C2.
What is the InChIKey of tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GGGYCLZAZXCOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-20(2,3)31-19(30)27-12-22(13-27)10-26(11-22)18(29)25-8-21(9-25)6-16(7-21)28-14-23-17(24-28)15-4-5-15/h14-16H,4-13H2,1-3H3.
What are the key properties of tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 428.54 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[6-(3-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170565658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).