1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one

C26H42N2O — CID 58330146

IUPAC1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(CC(=O)CN3CCNCC3)CCC[C@@]21C
InChIInChI=1S/C26H42N2O/c1-5-24(2)11-6-8-22-21(24)9-10-23-25(3,12-7-13-26(22,23)4)18-20(29)19-28-16-14-27-15-17-28/h5,8,21,23,27H,1,6-7,9-19H2,2-4H3/t21-,23-,24+,25+,26+/m1/s1
InChIKeyWUDNYCICVZXIKG-MQNYBYKRSA-N
MW398.64 g/mol
LogP4.99
Rot. Bonds5

About 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one

1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one (PubChem CID 58330146) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one.

Molecular Properties

Compound Name1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one
PubChem CID58330146
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one
SMILESC=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(CC(=O)CN3CCNCC3)CCC[C@@]21C
InChIInChI=1S/C26H42N2O/c1-5-24(2)11-6-8-22-21(24)9-10-23-25(3,12-7-13-26(22,23)4)18-20(29)19-28-16-14-27-15-17-28/h5,8,21,23,27H,1,6-7,9-19H2,2-4H3/t21-,23-,24+,25+,26+/m1/s1
InChIKeyWUDNYCICVZXIKG-MQNYBYKRSA-N
XLogP4.99
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one?
The IUPAC name of 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one (CID 58330146) is 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one.
What is the SMILES notation for 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one?
The canonical SMILES for 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one is C=C[C@@]1(C)CCC=C2[C@H]1CC[C@@H]1[C@](C)(CC(=O)CN3CCNCC3)CCC[C@@]21C.
What is the InChIKey of 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one?
The InChIKey is WUDNYCICVZXIKG-MQNYBYKRSA-N. The full InChI is InChI=1S/C26H42N2O/c1-5-24(2)11-6-8-22-21(24)9-10-23-25(3,12-7-13-26(22,23)4)18-20(29)19-28-16-14-27-15-17-28/h5,8,21,23,27H,1,6-7,9-19H2,2-4H3/t21-,23-,24+,25+,26+/m1/s1.
What are the key properties of 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one?
1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one has a molecular weight of 398.64 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aR,8R,8aS,10aR)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]-3-piperazin-1-ylpropan-2-one is sourced from PubChem (CID 58330146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).