N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide

About N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide

N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide (PubChem CID 176807320) has the molecular formula C38H64N4O4 and a molecular weight of 640.95 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

Molecular Properties

Compound Name	N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
PubChem CID	176807320
Molecular Formula	C38H64N4O4
Molecular Weight	640.95 g/mol
Exact Mass	640.49
IUPAC Name	N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
SMILES	C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCCCN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C38H64N4O4/c1-25-9-14-38(45-24-25)26(2)35-32(46-38)22-31-29-8-7-27-21-28(10-12-36(27,3)30(29)11-13-37(31,35)4)40-34(44)23-33(43)39-15-6-16-42-19-17-41(5)18-20-42/h25-32,35H,6-24H2,1-5H3,(H,39,43)(H,40,44)/t25-,26+,27-,28?,29-,30+,31+,32+,35+,36+,37+,38-/m1/s1
InChIKey	OBNPMGFIQZRHEJ-XNFOGLCUSA-N
XLogP	5.06
TPSA	83.14 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.95
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide (CID 176807320) is N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

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

The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5CC(NC(=O)CC(=O)NCCCN6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[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'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide?

The InChIKey is OBNPMGFIQZRHEJ-XNFOGLCUSA-N. The full InChI is InChI=1S/C38H64N4O4/c1-25-9-14-38(45-24-25)26(2)35-32(46-38)22-31-29-8-7-27-21-28(10-12-36(27,3)30(29)11-13-37(31,35)4)40-34(44)23-33(43)39-15-6-16-42-19-17-41(5)18-20-42/h25-32,35H,6-24H2,1-5H3,(H,39,43)(H,40,44)/t25-,26+,27-,28?,29-,30+,31+,32+,35+,36+,37+,38-/m1/s1.

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

N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide has a molecular weight of 640.95 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is sourced from PubChem (CID 176807320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).