3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide

C39H62N4O4 — CID 176807041

About 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide

3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide (PubChem CID 176807041) has the molecular formula C39H62N4O4 and a molecular weight of 650.95 g/mol. Its IUPAC name is 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
• PubChem CID: 176807041
• Molecular Formula: C39H62N4O4
• Molecular Weight: 650.95 g/mol
• Exact Mass: 650.48
• IUPAC Name: 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)N6CCN(N7CCCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C39H62N4O4/c1-26-10-15-39(46-25-26)27(2)36-33(47-39)23-32-30-9-8-28-22-29(11-13-37(28,3)31(30)12-14-38(32,36)4)40-34(44)24-35(45)41-18-20-43(21-19-41)42-16-6-5-7-17-42/h8,26-27,29-33,36H,5-7,9-25H2,1-4H3,(H,40,44)/t26-,27+,29-,30-,31+,32+,33+,36+,37+,38+,39-/m1/s1
• InChIKey: DDOAXGYKWBGHFJ-GIWXXZTESA-N
• XLogP: 5.77
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?

The IUPAC name of 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide (CID 176807041) is 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide.

What is the SMILES notation for 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?

The canonical SMILES for 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)N6CCN(N7CCCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?

The InChIKey is DDOAXGYKWBGHFJ-GIWXXZTESA-N. The full InChI is InChI=1S/C39H62N4O4/c1-26-10-15-39(46-25-26)27(2)36-33(47-39)23-32-30-9-8-28-22-29(11-13-37(28,3)31(30)12-14-38(32,36)4)40-34(44)24-35(45)41-18-20-43(21-19-41)42-16-6-5-7-17-42/h8,26-27,29-33,36H,5-7,9-25H2,1-4H3,(H,40,44)/t26-,27+,29-,30-,31+,32+,33+,36+,37+,38+,39-/m1/s1.

What are the key properties of 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?

3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide has a molecular weight of 650.95 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 176807041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).