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]-1-morpholin-4-ylpropan-1-one

C26H26ClN7O2 — CID 118159776

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]-1-morpholin-4-ylpropan-1-one

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]-1-morpholin-4-ylpropan-1-one (PubChem CID 118159776) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 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]-1-morpholin-4-ylpropan-1-one.

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]-1-morpholin-4-ylpropan-1-one
• PubChem CID: 118159776
• Molecular Formula: C26H26ClN7O2
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.18
• 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]-1-morpholin-4-ylpropan-1-one
• SMILES: Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCOCC5)n4)n3Cc3cccc(Cl)c3)n12
• InChI: InChI=1S/C26H26ClN7O2/c1-18-28-29-25-6-5-22-24(34(18)25)16-23(33(22)17-19-3-2-4-20(27)15-19)21-7-9-32(30-21)10-8-26(35)31-11-13-36-14-12-31/h2-7,9,15-16H,8,10-14,17H2,1H3
• InChIKey: PHTGWOHYMRNRSN-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 82.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
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]-1-morpholin-4-ylpropan-1-one?

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]-1-morpholin-4-ylpropan-1-one (CID 118159776) 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]-1-morpholin-4-ylpropan-1-one.

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]-1-morpholin-4-ylpropan-1-one?

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]-1-morpholin-4-ylpropan-1-one is Cc1nnc2ccc3c(cc(-c4ccn(CCC(=O)N5CCOCC5)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]-1-morpholin-4-ylpropan-1-one?

The InChIKey is PHTGWOHYMRNRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-18-28-29-25-6-5-22-24(34(18)25)16-23(33(22)17-19-3-2-4-20(27)15-19)21-7-9-32(30-21)10-8-26(35)31-11-13-36-14-12-31/h2-7,9,15-16H,8,10-14,17H2,1H3.

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]-1-morpholin-4-ylpropan-1-one?

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]-1-morpholin-4-ylpropan-1-one has a molecular weight of 503.99 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 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]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 118159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).