N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane

C29H42ClN7O3 — CID 145315802

About N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane

N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane (PubChem CID 145315802) has the molecular formula C29H42ClN7O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane.

Molecular Properties

• Compound Name: N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
• PubChem CID: 145315802
• Molecular Formula: C29H42ClN7O3
• Molecular Weight: 572.15 g/mol
• Exact Mass: 571.30
• IUPAC Name: N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane
• SMILES: CC.CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3N3CCN(C(C)=O)CC3)CC2)n1
• InChI: InChI=1S/C27H36ClN7O3.C2H6/c1-20(36)29-25-6-11-35(30-25)26(38)33-12-8-27(9-13-33)7-3-10-34(27)19-22-4-5-23(28)18-24(22)32-16-14-31(15-17-32)21(2)37;1-2/h4-6,11,18H,3,7-10,12-17,19H2,1-2H3,(H,29,30,36);1-2H3
• InChIKey: DBJUFTLSFVRLEP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 94.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.15
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?

The IUPAC name of N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane (CID 145315802) is N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane.

What is the SMILES notation for N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?

The canonical SMILES for N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane is CC.CC(=O)Nc1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(Cl)cc3N3CCN(C(C)=O)CC3)CC2)n1.

What is the InChIKey of N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?

The InChIKey is DBJUFTLSFVRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O3.C2H6/c1-20(36)29-25-6-11-35(30-25)26(38)33-12-8-27(9-13-33)7-3-10-34(27)19-22-4-5-23(28)18-24(22)32-16-14-31(15-17-32)21(2)37;1-2/h4-6,11,18H,3,7-10,12-17,19H2,1-2H3,(H,29,30,36);1-2H3.

What are the key properties of N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane?

N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane has a molecular weight of 572.15 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[2-(4-acetylpiperazin-1-yl)-4-chlorophenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]acetamide;ethane is sourced from PubChem (CID 145315802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).