(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

C27H44N2O4S — CID 66937956

IUPAC(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
SMILESC=CC1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(S(C)(=O)=O)CC4)CCCC23C)C1
InChIInChI=1S/C27H44N2O4S/c1-6-25(2)13-10-22-21(18-25)8-9-23-26(3,11-7-12-27(22,23)4)20-33-24(30)19-28-14-16-29(17-15-28)34(5,31)32/h6,10,21,23H,1,7-9,11-20H2,2-5H3
InChIKeyFWYNVGOPZLVGEA-UHFFFAOYSA-N
MW492.73 g/mol
LogP4.24
Rot. Bonds6

About (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

(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 (PubChem CID 66937956) has the molecular formula C27H44N2O4S and a molecular weight of 492.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66937956
Molecular FormulaC27H44N2O4S
Molecular Weight492.73 g/mol
Exact Mass492.30
IUPAC Name(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
SMILESC=CC1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(S(C)(=O)=O)CC4)CCCC23C)C1
InChIInChI=1S/C27H44N2O4S/c1-6-25(2)13-10-22-21(18-25)8-9-23-26(3,11-7-12-27(22,23)4)20-33-24(30)19-28-14-16-29(17-15-28)34(5,31)32/h6,10,21,23H,1,7-9,11-20H2,2-5H3
InChIKeyFWYNVGOPZLVGEA-UHFFFAOYSA-N
XLogP4.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC1(C)CC=C2C(CCC3C(C)(COC(=O)CN4CCN(S(C)(=O)=O)CC4)CCCC23C)C1.
What is the InChIKey of (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?
The InChIKey is FWYNVGOPZLVGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4S/c1-6-25(2)13-10-22-21(18-25)8-9-23-26(3,11-7-12-27(22,23)4)20-33-24(30)19-28-14-16-29(17-15-28)34(5,31)32/h6,10,21,23H,1,7-9,11-20H2,2-5H3.
What are the key properties of (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?
(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 has a molecular weight of 492.73 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66937956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).