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

C36H61N5O3 — CID 176806681

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

N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176806681) has the molecular formula C36H61N5O3 and a molecular weight of 611.92 g/mol. Its IUPAC name is N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

• Compound Name: N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide
• PubChem CID: 176806681
• Molecular Formula: C36H61N5O3
• Molecular Weight: 611.92 g/mol
• Exact Mass: 611.48
• IUPAC Name: N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[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)NCN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C36H61N5O3/c1-23-8-13-36(38-21-23)24(2)33-30(44-36)19-29-27-7-6-25-18-26(9-11-34(25,3)28(27)10-12-35(29,33)4)39-32(43)20-31(42)37-22-41-16-14-40(5)15-17-41/h23-30,33,38H,6-22H2,1-5H3,(H,37,42)(H,39,43)/t23-,24+,25+,26+,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1
• InChIKey: QGMVDWSMGIDRAR-YJHTXLRQSA-N
• XLogP: 4.20
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.92
LogP ≤ 5	4.20
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-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The IUPAC name of N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide (CID 176806681) is N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[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-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide?

The canonical SMILES for N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[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)NCN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

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

The InChIKey is QGMVDWSMGIDRAR-YJHTXLRQSA-N. The full InChI is InChI=1S/C36H61N5O3/c1-23-8-13-36(38-21-23)24(2)33-30(44-36)19-29-27-7-6-25-18-26(9-11-34(25,3)28(27)10-12-35(29,33)4)39-32(43)20-31(42)37-22-41-16-14-40(5)15-17-41/h23-30,33,38H,6-22H2,1-5H3,(H,37,42)(H,39,43)/t23-,24+,25+,26+,27-,28+,29+,30+,33+,34+,35+,36-/m1/s1.

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

N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 611.92 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylpiperazin-1-yl)methyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176806681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).