2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

C29H36N2O6 — CID 4247208

About 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide

2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (PubChem CID 4247208) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• PubChem CID: 4247208
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide
• SMILES: CC(CO)NC(=O)CC1CC=CCCC(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O
• InChI: InChI=1S/C29H36N2O6/c1-21(18-32)30-27(33)17-24-10-6-3-7-11-28(34)37-20-25(31-29(24)35)16-22-12-14-26(15-13-22)36-19-23-8-4-2-5-9-23/h2-6,8-9,12-15,21,24-25,32H,7,10-11,16-20H2,1H3,(H,30,33)(H,31,35)
• InChIKey: JDKCRKXNFJAGHK-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The IUPAC name of 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide (CID 4247208) is 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide.

What is the SMILES notation for 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The canonical SMILES for 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is CC(CO)NC(=O)CC1CC=CCCC(=O)OCC(Cc2ccc(OCc3ccccc3)cc2)NC1=O.

What is the InChIKey of 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

The InChIKey is JDKCRKXNFJAGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-21(18-32)30-27(33)17-24-10-6-3-7-11-28(34)37-20-25(31-29(24)35)16-22-12-14-26(15-13-22)36-19-23-8-4-2-5-9-23/h2-6,8-9,12-15,21,24-25,32H,7,10-11,16-20H2,1H3,(H,30,33)(H,31,35).

What are the key properties of 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide?

2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,12-dioxo-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclododec-8-en-6-yl]-N-(1-hydroxypropan-2-yl)acetamide is sourced from PubChem (CID 4247208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).