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

C30H35ClN4O5 — CID 139979512

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

2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 139979512) has the molecular formula C30H35ClN4O5 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 139979512
• Molecular Formula: C30H35ClN4O5
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: O=C(Cc1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H35ClN4O5/c31-25-3-1-21(2-4-25)17-32-28(38)16-24-19-35-26(20-33(5-9-36)6-10-37)15-23-13-22(14-27(29(23)35)30(24)39)18-34-7-11-40-12-8-34/h1-4,13-15,19,36-37H,5-12,16-18,20H2,(H,32,38)
• InChIKey: YKARVVKEYVQRQF-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 106.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 139979512) is 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide is O=C(Cc1cn2c(CN(CCO)CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32)NCc1ccc(Cl)cc1.

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

The InChIKey is YKARVVKEYVQRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O5/c31-25-3-1-21(2-4-25)17-32-28(38)16-24-19-35-26(20-33(5-9-36)6-10-37)15-23-13-22(14-27(29(23)35)30(24)39)18-34-7-11-40-12-8-34/h1-4,13-15,19,36-37H,5-12,16-18,20H2,(H,32,38).

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

2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 567.09 g/mol, XLogP of 2.02, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaen-10-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 139979512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).