(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide

C29H41FN2O3 — CID 71276381

IUPAC(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
SMILESCCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)CC5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C29H41FN2O3/c1-3-31-28(34)25-18-26(33)29(2)12-9-23-22-8-6-21(17-19(22)5-7-24(23)27(25)29)35-16-4-13-32-14-10-20(30)11-15-32/h6,8,17,20,23-25,27H,3-5,7,9-16,18H2,1-2H3,(H,31,34)/t23-,24-,25+,27-,29-/m1/s1
InChIKeySTCAZOUTSRLMGA-YFGKGCBZSA-N
MW484.66 g/mol
LogP4.68
Rot. Bonds7

About (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide

(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide (PubChem CID 71276381) has the molecular formula C29H41FN2O3 and a molecular weight of 484.66 g/mol. Its IUPAC name is (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide.

Molecular Properties

Compound Name(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
PubChem CID71276381
Molecular FormulaC29H41FN2O3
Molecular Weight484.66 g/mol
Exact Mass484.31
IUPAC Name(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
SMILESCCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)CC5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C29H41FN2O3/c1-3-31-28(34)25-18-26(33)29(2)12-9-23-22-8-6-21(17-19(22)5-7-24(23)27(25)29)35-16-4-13-32-14-10-20(30)11-15-32/h6,8,17,20,23-25,27H,3-5,7,9-16,18H2,1-2H3,(H,31,34)/t23-,24-,25+,27-,29-/m1/s1
InChIKeySTCAZOUTSRLMGA-YFGKGCBZSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.66
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide 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

(8R,9S,13S,14R,15S)-3-(3-bromopropoxy)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71529418
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(8R,9S,13S,14S)-3-(fluoromethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 90272038
(4aS,4bR,10bS,12aS)-1,12a-dimethyl-8-(3-pyrrolidin-1-ylpropoxy)-2,3,4,4a,4b,5,6,10b,11,12-decahydronaphtho[2,1-f]quinoline
CID 177381087
(8R,9S,13S,14S)-3-(4-chlorobutoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 166607307
(8R,9S,13S,14R,15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide
CID 71271315
2-butyl-12a-methyl-8-(2-pyrrolidin-1-ylethoxy)-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinoline-1,3-dione
CID 4588405
(8S,9R,13S,14S)-3-(2-aminoethoxy)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 98010354
(13S,17S)-13-methyl-3-(2-piperazin-1-ylethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 11269132
1-[(8R,9S,13S,14S,17S)-13-methyl-3-(4-pyrrolidin-1-ylbutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pyrrolidine
CID 171346831
[(8R,9S,13S,14R,15S,17S)-17-hydroxy-13-methyl-3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl]-pyrrolidin-1-ylmethanone
CID 71528929
4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The IUPAC name of (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide (CID 71276381) is (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide.
What is the SMILES notation for (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The canonical SMILES for (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide is CCNC(=O)[C@H]1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC(F)CC5)cc4CC[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
The InChIKey is STCAZOUTSRLMGA-YFGKGCBZSA-N. The full InChI is InChI=1S/C29H41FN2O3/c1-3-31-28(34)25-18-26(33)29(2)12-9-23-22-8-6-21(17-19(22)5-7-24(23)27(25)29)35-16-4-13-32-14-10-20(30)11-15-32/h6,8,17,20,23-25,27H,3-5,7,9-16,18H2,1-2H3,(H,31,34)/t23-,24-,25+,27-,29-/m1/s1.
What are the key properties of (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide?
(8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide has a molecular weight of 484.66 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14R,15S)-N-ethyl-3-[3-(4-fluoropiperidin-1-yl)propoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-15-carboxamide is sourced from PubChem (CID 71276381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).