[3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C29H37N9O — CID 169104483

About [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 169104483) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• PubChem CID: 169104483
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
• SMILES: CC(C)(C)n1nnc(C2(c3ccc(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC8)n7)C6)C5)C4)cc3)CC2)n1
• InChI: InChI=1S/C29H37N9O/c1-27(2,3)38-34-25(33-35-38)29(10-11-29)22-8-6-18(7-9-22)21-14-36(15-21)26(39)37-16-28(17-37)12-20(13-28)24-30-23(31-32-24)19-4-5-19/h6-9,19-21H,4-5,10-17H2,1-3H3,(H,30,31,32)
• InChIKey: UNHTULVCDSTZNC-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The IUPAC name of [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 169104483) is [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

What is the SMILES notation for [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The canonical SMILES for [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CC(C)(C)n1nnc(C2(c3ccc(C4CN(C(=O)N5CC6(CC(c7n[nH]c(C8CC8)n7)C6)C5)C4)cc3)CC2)n1.

What is the InChIKey of [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

The InChIKey is UNHTULVCDSTZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O/c1-27(2,3)38-34-25(33-35-38)29(10-11-29)22-8-6-18(7-9-22)21-14-36(15-21)26(39)37-16-28(17-37)12-20(13-28)24-30-23(31-32-24)19-4-5-19/h6-9,19-21H,4-5,10-17H2,1-3H3,(H,30,31,32).

What are the key properties of [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?

[3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 527.68 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[1-(2-tert-butyltetrazol-5-yl)cyclopropyl]phenyl]azetidin-1-yl]-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 169104483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).