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

C27H28ClN3O4 — CID 139979518

About N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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 139979518) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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: 139979518
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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: COCc1cc2cc(CN3CCOCC3)cc3c(=O)c(CC(=O)NCc4ccc(Cl)cc4)cn1c23
• InChI: InChI=1S/C27H28ClN3O4/c1-34-17-23-12-20-10-19(15-30-6-8-35-9-7-30)11-24-26(20)31(23)16-21(27(24)33)13-25(32)29-14-18-2-4-22(28)5-3-18/h2-5,10-12,16H,6-9,13-15,17H2,1H3,(H,29,32)
• InChIKey: CTMMKJORTHNNSO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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 139979518) is N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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 COCc1cc2cc(CN3CCOCC3)cc3c(=O)c(CC(=O)NCc4ccc(Cl)cc4)cn1c23.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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 CTMMKJORTHNNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-34-17-23-12-20-10-19(15-30-6-8-35-9-7-30)11-24-26(20)31(23)16-21(27(24)33)13-25(32)29-14-18-2-4-22(28)5-3-18/h2-5,10-12,16H,6-9,13-15,17H2,1H3,(H,29,32).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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-[2-(methoxymethyl)-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 493.99 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[2-(methoxymethyl)-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 139979518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).