(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

C25H29NO2 — CID 25258611

IUPAC(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIInChI=1S/C25H29NO2/c1-3-11-24(27)12-13-25(4-2)21(17-24)6-5-20-16-22(7-8-23(20)25)28-18-19-9-14-26-15-10-19/h7-10,14-16,21,27H,4-6,12-13,17-18H2,1-2H3/t21-,24-,25-/m1/s1
InChIKeyGUJAUKQZCIPIBV-NQHRYMMQSA-N
MW375.51 g/mol
LogP4.81
Rot. Bonds4

About (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 25258611) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID25258611
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESCC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIInChI=1S/C25H29NO2/c1-3-11-24(27)12-13-25(4-2)21(17-24)6-5-20-16-22(7-8-23(20)25)28-18-19-9-14-26-15-10-19/h7-10,14-16,21,27H,4-6,12-13,17-18H2,1-2H3/t21-,24-,25-/m1/s1
InChIKeyGUJAUKQZCIPIBV-NQHRYMMQSA-N
XLogP4.81
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 25258611) is (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1.
What is the InChIKey of (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is GUJAUKQZCIPIBV-NQHRYMMQSA-N. The full InChI is InChI=1S/C25H29NO2/c1-3-11-24(27)12-13-25(4-2)21(17-24)6-5-20-16-22(7-8-23(20)25)28-18-19-9-14-26-15-10-19/h7-10,14-16,21,27H,4-6,12-13,17-18H2,1-2H3/t21-,24-,25-/m1/s1.
What are the key properties of (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 375.51 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,10aR)-4a-ethyl-2-prop-1-ynyl-7-(pyridin-4-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 25258611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).