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

C35H55N3O4 — CID 176806956

IUPAC3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(NC(=O)CC(=O)N6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C35H55N3O4/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/h6,22-23,25-29,32H,7-21H2,1-5H3,(H,36,39)/t22-,23+,25?,26-,27+,28+,29+,32+,33+,34+,35-/m1/s1
InChIKeyGIAHYHUIYOWXFK-JYZVNDBWSA-N
MW581.84 g/mol
LogP5.00
Rot. Bonds3

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

3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide (PubChem CID 176806956) has the molecular formula C35H55N3O4 and a molecular weight of 581.84 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
PubChem CID176806956
Molecular FormulaC35H55N3O4
Molecular Weight581.84 g/mol
Exact Mass581.42
IUPAC Name3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
SMILESC[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(NC(=O)CC(=O)N6CCN(C)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIInChI=1S/C35H55N3O4/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/h6,22-23,25-29,32H,7-21H2,1-5H3,(H,36,39)/t22-,23+,25?,26-,27+,28+,29+,32+,33+,34+,35-/m1/s1
InChIKeyGIAHYHUIYOWXFK-JYZVNDBWSA-N
XLogP5.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide with MolForge

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Related Compounds

3-oxo-3-(4-piperidin-1-ylpiperazin-1-yl)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
CID 176807041
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide
CID 176807226
N',N'-dimethyl-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanediamide
CID 176807180
2-(dimethylamino)-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]acetamide
CID 176806964
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
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807135
[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-hydroxyacetate
CID 10116263
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] (Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoate
CID 164628128
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide (CID 176806956) is 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5CC(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-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?
The InChIKey is GIAHYHUIYOWXFK-JYZVNDBWSA-N. The full InChI is InChI=1S/C35H55N3O4/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/h6,22-23,25-29,32H,7-21H2,1-5H3,(H,36,39)/t22-,23+,25?,26-,27+,28+,29+,32+,33+,34+,35-/m1/s1.
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide?
3-(4-methylpiperazin-1-yl)-3-oxo-N-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide has a molecular weight of 581.84 g/mol, XLogP of 5.00, 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-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]propanamide is sourced from PubChem (CID 176806956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).