3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide

About 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide

3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide (PubChem CID 146511380) has the molecular formula C35H57N3O4 and a molecular weight of 583.86 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide.

Molecular Properties

Compound Name	3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide
PubChem CID	146511380
Molecular Formula	C35H57N3O4
Molecular Weight	583.86 g/mol
Exact Mass	583.43
IUPAC Name	3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide
SMILES	C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI	InChI=1S/C35H57N3O4/c1-22-8-13-35(41-21-22)23(2)32-29(42-35)19-28-26-7-6-24-18-25(9-11-33(24,3)27(26)10-12-34(28,32)4)36-30(39)20-31(40)38-16-14-37(5)15-17-38/h22-29,32H,6-21H2,1-5H3,(H,36,39)/t22-,23-,24+,25+,26+,27-,28-,29-,32-,33-,34-,35+/m0/s1
InChIKey	DWKMVHADBNAEGG-YJXUOZGFSA-N
XLogP	5.08
TPSA	71.11 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide (CID 146511380) is 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide is C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@H](NC(=O)CC(=O)N6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide?

The InChIKey is DWKMVHADBNAEGG-YJXUOZGFSA-N. The full InChI is InChI=1S/C35H57N3O4/c1-22-8-13-35(41-21-22)23(2)32-29(42-35)19-28-26-7-6-24-18-25(9-11-33(24,3)27(26)10-12-34(28,32)4)36-30(39)20-31(40)38-16-14-37(5)15-17-38/h22-29,32H,6-21H2,1-5H3,(H,36,39)/t22-,23-,24+,25+,26+,27-,28-,29-,32-,33-,34-,35+/m0/s1.

What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide?

3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide has a molecular weight of 583.86 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'S,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'-oxane]-16-yl]propanamide is sourced from PubChem (CID 146511380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).