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

C32H38ClN5O3 — CID 139979500

About N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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 139979500) has the molecular formula C32H38ClN5O3 and a molecular weight of 576.14 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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: 139979500
• Molecular Formula: C32H38ClN5O3
• Molecular Weight: 576.14 g/mol
• Exact Mass: 575.27
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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: CN1CCN(CCc2cc3cc(CN4CCOCC4)cc4c(=O)c(CC(=O)NCc5ccc(Cl)cc5)cn2c34)CC1
• InChI: InChI=1S/C32H38ClN5O3/c1-35-8-10-36(11-9-35)7-6-28-18-25-16-24(21-37-12-14-41-15-13-37)17-29-31(25)38(28)22-26(32(29)40)19-30(39)34-20-23-2-4-27(33)5-3-23/h2-5,16-18,22H,6-15,19-21H2,1H3,(H,34,39)
• InChIKey: JYOBZNHYQIKOIN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.14
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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 139979500) is N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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 CN1CCN(CCc2cc3cc(CN4CCOCC4)cc4c(=O)c(CC(=O)NCc5ccc(Cl)cc5)cn2c34)CC1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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 JYOBZNHYQIKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O3/c1-35-8-10-36(11-9-35)7-6-28-18-25-16-24(21-37-12-14-41-15-13-37)17-29-31(25)38(28)22-26(32(29)40)19-30(39)34-20-23-2-4-27(33)5-3-23/h2-5,16-18,22H,6-15,19-21H2,1H3,(H,34,39).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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-[2-(4-methylpiperazin-1-yl)ethyl]-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 576.14 g/mol, XLogP of 3.02, 9 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-[2-[2-(4-methylpiperazin-1-yl)ethyl]-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 139979500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).