5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

C24H26ClN7 — CID 146174449

About 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene

5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (PubChem CID 146174449) has the molecular formula C24H26ClN7 and a molecular weight of 447.97 g/mol. Its IUPAC name is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.

Molecular Properties

• Compound Name: 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
• PubChem CID: 146174449
• Molecular Formula: C24H26ClN7
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.19
• IUPAC Name: 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
• SMILES: Cc1nnc2n1C1C=C(c3ccn(C)n3)N(Cc3cc(Cl)cc(CN4CCC4)c3)C1C=C2
• InChI: InChI=1S/C24H26ClN7/c1-16-26-27-24-5-4-21-23(32(16)24)13-22(20-6-9-29(2)28-20)31(21)15-18-10-17(11-19(25)12-18)14-30-7-3-8-30/h4-6,9-13,21,23H,3,7-8,14-15H2,1-2H3
• InChIKey: ZXHUTXLTWIREAB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 55.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?

The IUPAC name of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene (CID 146174449) is 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene.

What is the SMILES notation for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?

The canonical SMILES for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is Cc1nnc2n1C1C=C(c3ccn(C)n3)N(Cc3cc(Cl)cc(CN4CCC4)c3)C1C=C2.

What is the InChIKey of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?

The InChIKey is ZXHUTXLTWIREAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7/c1-16-26-27-24-5-4-21-23(32(16)24)13-22(20-6-9-29(2)28-20)31(21)15-18-10-17(11-19(25)12-18)14-30-7-3-8-30/h4-6,9-13,21,23H,3,7-8,14-15H2,1-2H3.

What are the key properties of 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene?

5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene has a molecular weight of 447.97 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(azetidin-1-ylmethyl)-5-chlorophenyl]methyl]-12-methyl-4-(1-methylpyrazol-3-yl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene is sourced from PubChem (CID 146174449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).