[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate

C28H44N2O3 — CID 143402313

IUPAC[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate
SMILESC=C[C@@]1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(C(C)=O)CC4)CCC[C@@]23C)C1
InChIInChI=1S/C28H44N2O3/c1-6-26(3)13-10-23-22(18-26)8-9-24-27(4,11-7-12-28(23,24)5)20-33-25(32)19-29-14-16-30(17-15-29)21(2)31/h6,10,22,24H,1,7-9,11-20H2,2-5H3/t22?,24?,26-,27?,28-/m0/s1
InChIKeyQXUABCFDDKTVRF-LTOTWWOWSA-N
MW456.67 g/mol
LogP4.83
Rot. Bonds5

About [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate

[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate (PubChem CID 143402313) has the molecular formula C28H44N2O3 and a molecular weight of 456.67 g/mol. Its IUPAC name is [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate
PubChem CID143402313
Molecular FormulaC28H44N2O3
Molecular Weight456.67 g/mol
Exact Mass456.34
IUPAC Name[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate
SMILESC=C[C@@]1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(C(C)=O)CC4)CCC[C@@]23C)C1
InChIInChI=1S/C28H44N2O3/c1-6-26(3)13-10-23-22(18-26)8-9-24-27(4,11-7-12-28(23,24)5)20-33-25(32)19-29-14-16-30(17-15-29)21(2)31/h6,10,22,24H,1,7-9,11-20H2,2-5H3/t22?,24?,26-,27?,28-/m0/s1
InChIKeyQXUABCFDDKTVRF-LTOTWWOWSA-N
XLogP4.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
CID 66937956
[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 58330092
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
CID 90886051
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 44559244
(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
CID 58330157
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide
CID 163056952
[(1R,4aR,5E)-5-[(3R)-3-iodo-3-methylpentylidene]-1,4a-dimethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 2-piperazin-1-ylacetate
CID 70793689
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbohydrazide
CID 101102224

Frequently Asked Questions

What is the IUPAC name of [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate?
The IUPAC name of [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate (CID 143402313) is [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate.
What is the SMILES notation for [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate?
The canonical SMILES for [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate is C=C[C@@]1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(C(C)=O)CC4)CCC[C@@]23C)C1.
What is the InChIKey of [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate?
The InChIKey is QXUABCFDDKTVRF-LTOTWWOWSA-N. The full InChI is InChI=1S/C28H44N2O3/c1-6-26(3)13-10-23-22(18-26)8-9-24-27(4,11-7-12-28(23,24)5)20-33-25(32)19-29-14-16-30(17-15-29)21(2)31/h6,10,22,24H,1,7-9,11-20H2,2-5H3/t22?,24?,26-,27?,28-/m0/s1.
What are the key properties of [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate?
[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate has a molecular weight of 456.67 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate is sourced from PubChem (CID 143402313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).