N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

C36H58N4O4 — CID 176806562

About N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide

N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176806562) has the molecular formula C36H58N4O4 and a molecular weight of 610.88 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
• PubChem CID: 176806562
• Molecular Formula: C36H58N4O4
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.45
• IUPAC Name: N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
• 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)NC6CCN(C)CC6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C36H58N4O4/c1-21-8-13-36(37-20-21)22(2)33-29(44-36)17-28-26-7-6-23-16-25(9-12-34(23,3)27(26)18-30(41)35(28,33)4)39-32(43)19-31(42)38-24-10-14-40(5)15-11-24/h21-29,33,37H,6-20H2,1-5H3,(H,38,42)(H,39,43)/t21-,22-,23+,25-,26+,27-,28-,29-,33-,34-,35+,36+/m0/s1
• InChIKey: RNXWVSZMBUSBGO-KMJAZSEESA-N
• XLogP: 4.27
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The IUPAC name of N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (CID 176806562) is N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

What is the SMILES notation for N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The canonical SMILES for N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide 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)NC6CCN(C)CC6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The InChIKey is RNXWVSZMBUSBGO-KMJAZSEESA-N. The full InChI is InChI=1S/C36H58N4O4/c1-21-8-13-36(37-20-21)22(2)33-29(44-36)17-28-26-7-6-23-16-25(9-12-34(23,3)27(26)18-30(41)35(28,33)4)39-32(43)19-31(42)38-24-10-14-40(5)15-11-24/h21-29,33,37H,6-20H2,1-5H3,(H,38,42)(H,39,43)/t21-,22-,23+,25-,26+,27-,28-,29-,33-,34-,35+,36+/m0/s1.

What are the key properties of N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 610.88 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176806562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).