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

C40H66N4O3 — CID 176807335

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

3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (PubChem CID 176807335) has the molecular formula C40H66N4O3 and a molecular weight of 650.99 g/mol. Its IUPAC name is 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide.

Molecular Properties

• Compound Name: 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
• PubChem CID: 176807335
• Molecular Formula: C40H66N4O3
• Molecular Weight: 650.99 g/mol
• Exact Mass: 650.51
• IUPAC Name: 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide
• SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCC(N7CCCCC7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C40H66N4O3/c1-26-10-17-40(41-25-26)27(2)37-34(47-40)23-33-31-9-8-28-22-29(11-15-38(28,3)32(31)12-16-39(33,37)4)42-35(45)24-36(46)44-20-13-30(14-21-44)43-18-6-5-7-19-43/h26-34,37,41H,5-25H2,1-4H3,(H,42,45)/t26-,27+,28-,29-,31-,32+,33+,34+,37+,38+,39+,40-/m1/s1
• InChIKey: RBBKKZJKVPKUPG-GQGOYFJQSA-N
• XLogP: 6.36
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.99
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide (CID 176807335) is 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide.

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

The canonical SMILES for 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCC(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-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide?

The InChIKey is RBBKKZJKVPKUPG-GQGOYFJQSA-N. The full InChI is InChI=1S/C40H66N4O3/c1-26-10-17-40(41-25-26)27(2)37-34(47-40)23-33-31-9-8-28-22-29(11-15-38(28,3)32(31)12-16-39(33,37)4)42-35(45)24-36(46)44-20-13-30(14-21-44)43-18-6-5-7-19-43/h26-34,37,41H,5-25H2,1-4H3,(H,42,45)/t26-,27+,28-,29-,31-,32+,33+,34+,37+,38+,39+,40-/m1/s1.

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

3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide has a molecular weight of 650.99 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanamide is sourced from PubChem (CID 176807335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).