N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

C29H28ClN5O3 — CID 139979560

About N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (PubChem CID 139979560) has the molecular formula C29H28ClN5O3 and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
• PubChem CID: 139979560
• Molecular Formula: C29H28ClN5O3
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide
• SMILES: O=C(Cc1cn2cc(Cn3ccnc3)c3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C29H28ClN5O3/c30-24-3-1-20(2-4-24)14-32-27(36)13-22-17-35-18-23(16-34-6-5-31-19-34)25-11-21(12-26(28(25)35)29(22)37)15-33-7-9-38-10-8-33/h1-6,11-12,17-19H,7-10,13-16H2,(H,32,36)
• InChIKey: ORMGAZUZHZGIKS-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide (CID 139979560) is N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is O=C(Cc1cn2cc(Cn3ccnc3)c3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

The InChIKey is ORMGAZUZHZGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3/c30-24-3-1-20(2-4-24)14-32-27(36)13-22-17-35-18-23(16-34-6-5-31-19-34)25-11-21(12-26(28(25)35)29(22)37)15-33-7-9-38-10-8-33/h1-6,11-12,17-19H,7-10,13-16H2,(H,32,36).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide has a molecular weight of 530.03 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[3-(imidazol-1-ylmethyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]acetamide is sourced from PubChem (CID 139979560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).