N-(2-cyclopentylpyrazol-3-yl)-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

C29H38N6O4 — CID 110063649

About N-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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 110063649) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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: 110063649
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: N-(2-cyclopentylpyrazol-3-yl)-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: O=C(CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C29H38N6O4/c36-26(33-25-12-15-32-35(25)22-8-1-2-9-22)20-34-18-7-14-29(21-34)13-5-6-19-39-24-11-4-3-10-23(24)27(37)30-16-17-31-28(29)38/h3-6,10-12,15,22H,1-2,7-9,13-14,16-21H2,(H,30,37)(H,31,38)(H,33,36)/b6-5-
• InChIKey: SZIKVSWMFHSBKX-WAYWQWQTSA-N
• XLogP: 2.90
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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 110063649) is N-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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 O=C(CN1CCCC2(C/C=C\COc3ccccc3C(=O)NCCNC2=O)C1)Nc1ccnn1C1CCCC1.

What is the InChIKey of N-(2-cyclopentylpyrazol-3-yl)-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 SZIKVSWMFHSBKX-WAYWQWQTSA-N. The full InChI is InChI=1S/C29H38N6O4/c36-26(33-25-12-15-32-35(25)22-8-1-2-9-22)20-34-18-7-14-29(21-34)13-5-6-19-39-24-11-4-3-10-23(24)27(37)30-16-17-31-28(29)38/h3-6,10-12,15,22H,1-2,7-9,13-14,16-21H2,(H,30,37)(H,31,38)(H,33,36)/b6-5-.

What are the key properties of N-(2-cyclopentylpyrazol-3-yl)-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-(2-cyclopentylpyrazol-3-yl)-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 534.66 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyclopentylpyrazol-3-yl)-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 110063649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).