N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide

C28H33ClN4O5 — CID 110063651

About N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide

N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide (PubChem CID 110063651) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide
• PubChem CID: 110063651
• Molecular Formula: C28H33ClN4O5
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.21
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)cc1Cl
• InChI: InChI=1S/C28H33ClN4O5/c1-37-24-10-9-20(17-22(24)29)32-25(34)18-33-15-6-12-28(19-33)11-4-5-16-38-23-8-3-2-7-21(23)26(35)30-13-14-31-27(28)36/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b5-4-
• InChIKey: PWCYQAOTBLFFSU-PLNGDYQASA-N
• XLogP: 3.25
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	3.25
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 N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide (CID 110063651) is N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide.

What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide?

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide is COc1ccc(NC(=O)CN2CCCC3(C/C=C\COc4ccccc4C(=O)NCCNC3=O)C2)cc1Cl.

What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide?

The InChIKey is PWCYQAOTBLFFSU-PLNGDYQASA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-37-24-10-9-20(17-22(24)29)32-25(34)18-33-15-6-12-28(19-33)11-4-5-16-38-23-8-3-2-7-21(23)26(35)30-13-14-31-27(28)36/h2-5,7-10,17H,6,11-16,18-19H2,1H3,(H,30,35)(H,31,36)(H,32,34)/b5-4-.

What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide?

N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide has a molecular weight of 541.05 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[(4Z)-8,13-dioxospiro[2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),4,14,16-tetraene-7,3'-piperidine]-1'-yl]acetamide is sourced from PubChem (CID 110063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).