3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide

C26H27ClN8O — CID 118159562

About 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide

3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide (PubChem CID 118159562) has the molecular formula C26H27ClN8O and a molecular weight of 503.01 g/mol. Its IUPAC name is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide
• PubChem CID: 118159562
• Molecular Formula: C26H27ClN8O
• Molecular Weight: 503.01 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide
• SMILES: Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)NC5CN(C)C5)n4)n3Cc3cccc(Cl)c3)n12
• InChI: InChI=1S/C26H27ClN8O/c1-17-29-30-25-7-6-22-24(35(17)25)13-23(34(22)14-18-4-3-5-19(27)12-18)21-8-10-33(31-21)11-9-26(36)28-20-15-32(2)16-20/h3-8,10,12-13,20H,9,11,14-16H2,1-2H3,(H,28,36)
• InChIKey: HZBNOJVYOHQOFO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 85.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.01
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The IUPAC name of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide (CID 118159562) is 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide.

What is the SMILES notation for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The canonical SMILES for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide is Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)NC5CN(C)C5)n4)n3Cc3cccc(Cl)c3)n12.

What is the InChIKey of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

The InChIKey is HZBNOJVYOHQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O/c1-17-29-30-25-7-6-22-24(35(17)25)13-23(34(22)14-18-4-3-5-19(27)12-18)21-8-10-33(31-21)11-9-26(36)28-20-15-32(2)16-20/h3-8,10,12-13,20H,9,11,14-16H2,1-2H3,(H,28,36).

What are the key properties of 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide?

3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide has a molecular weight of 503.01 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(3-chlorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl]pyrazol-1-yl]-N-(1-methylazetidin-3-yl)propanamide is sourced from PubChem (CID 118159562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).