N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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

C38H63N5O4 — CID 176807277

About N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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 176807277) has the molecular formula C38H63N5O4 and a molecular weight of 653.95 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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: 176807277
• Molecular Formula: C38H63N5O4
• Molecular Weight: 653.95 g/mol
• Exact Mass: 653.49
• IUPAC Name: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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)NCCCN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H63N5O4/c1-24-9-12-38(40-23-24)25(2)35-31(47-38)20-30-28-8-7-26-19-27(10-11-36(26,3)29(28)21-32(44)37(30,35)4)41-34(46)22-33(45)39-13-6-14-43-17-15-42(5)16-18-43/h24-31,35,40H,6-23H2,1-5H3,(H,39,45)(H,41,46)/t24-,25-,26+,27+,28+,29-,30-,31-,35-,36-,37+,38+/m0/s1
• InChIKey: NRWQYHKAQRBTOW-FCPNCJSKSA-N
• XLogP: 3.81
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.95
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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 176807277) is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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)NCCCN6CCN(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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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 NRWQYHKAQRBTOW-FCPNCJSKSA-N. The full InChI is InChI=1S/C38H63N5O4/c1-24-9-12-38(40-23-24)25(2)35-31(47-38)20-30-28-8-7-26-19-27(10-11-36(26,3)29(28)21-32(44)37(30,35)4)41-34(46)22-33(45)39-13-6-14-43-17-15-42(5)16-18-43/h24-31,35,40H,6-23H2,1-5H3,(H,39,45)(H,41,46)/t24-,25-,26+,27+,28+,29-,30-,31-,35-,36-,37+,38+/m0/s1.

What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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 653.95 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,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 176807277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).