2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide

C38H43ClN8O3 — CID 139979562

About 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide

2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 139979562) has the molecular formula C38H43ClN8O3 and a molecular weight of 695.27 g/mol. Its IUPAC name is 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 139979562
• Molecular Formula: C38H43ClN8O3
• Molecular Weight: 695.27 g/mol
• Exact Mass: 694.31
• IUPAC Name: 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: O=C(Cc1cn2c3c(cc(CN4CCOCC4)cc3c1=O)C(CCN1CCNCC1)(Cn1nnc3ccccc31)C2)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C38H43ClN8O3/c39-30-7-5-27(6-8-30)22-41-35(48)21-29-24-46-25-38(9-12-44-13-10-40-11-14-44,26-47-34-4-2-1-3-33(34)42-43-47)32-20-28(19-31(36(32)46)37(29)49)23-45-15-17-50-18-16-45/h1-8,19-20,24,40H,9-18,21-23,25-26H2,(H,41,48)
• InChIKey: NDPALRGPVKWZDW-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.27
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 139979562) is 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(Cc1cn2c3c(cc(CN4CCOCC4)cc3c1=O)C(CCN1CCNCC1)(Cn1nnc3ccccc31)C2)NCc1ccc(Cl)cc1.

What is the InChIKey of 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The InChIKey is NDPALRGPVKWZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClN8O3/c39-30-7-5-27(6-8-30)22-41-35(48)21-29-24-46-25-38(9-12-44-13-10-40-11-14-44,26-47-34-4-2-1-3-33(34)42-43-47)32-20-28(19-31(36(32)46)37(29)49)23-45-15-17-50-18-16-45/h1-8,19-20,24,40H,9-18,21-23,25-26H2,(H,41,48).

What are the key properties of 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide?

2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 695.27 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzotriazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-3-(2-piperazin-1-ylethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 139979562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).