(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide

C26H27ClN2O3 — CID 68582818

IUPAC(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide
SMILESO=C(/C=C/C[C@]12CC[C@@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12)NCc1ccccn1
InChIInChI=1S/C26H27ClN2O3/c27-14-13-25(32)11-12-26(10-3-5-24(31)29-18-21-4-1-2-15-28-21)20(17-25)7-6-19-16-22(30)8-9-23(19)26/h1-5,8-9,15-16,20,30,32H,6-7,10-12,17-18H2,(H,29,31)/b5-3+/t20-,25+,26-/m0/s1
InChIKeyHQDMNWQWYCASDI-UUQFIHINSA-N
MW450.97 g/mol
LogP3.96
Rot. Bonds5

About (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide

(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide (PubChem CID 68582818) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide
PubChem CID68582818
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide
SMILESO=C(/C=C/C[C@]12CC[C@@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12)NCc1ccccn1
InChIInChI=1S/C26H27ClN2O3/c27-14-13-25(32)11-12-26(10-3-5-24(31)29-18-21-4-1-2-15-28-21)20(17-25)7-6-19-16-22(30)8-9-23(19)26/h1-5,8-9,15-16,20,30,32H,6-7,10-12,17-18H2,(H,29,31)/b5-3+/t20-,25+,26-/m0/s1
InChIKeyHQDMNWQWYCASDI-UUQFIHINSA-N
XLogP3.96
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide 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

(2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-7-(pyridin-2-ylmethoxy)-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580882
(2R,4aR,10aS)-4a-benzyl-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthrene-2-carbonitrile
CID 87504750
1-N'-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108970618
(4bS,7R,8aR)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-N-(pyridin-3-ylmethyl)-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxamide
CID 68580652
(4aS,10aR)-4a-benzyl-2-phenyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 68580774
1-[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]-3-(pyridin-2-ylmethyl)urea
CID 94594424
[(4bR,7R,8aS)-4b-benzyl-7-hydroxy-7-prop-1-ynyl-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N-(pyridin-3-ylmethyl)carbamate
CID 68580900
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
(5aS,7S,9aR)-9a-benzyl-7-(2-chloroethynyl)-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-ol
CID 68583490
(2R,4aS,10aR)-4a-benzyl-2-but-1-ynyl-7-[(2-methyl-3-pyridinyl)methoxy]-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581981
[(4bR,7S,8aS)-7-(2-chloroethynyl)-4b-[2-[4-[(dimethylamino)methyl]phenoxy]ethyl]-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl] N,N-dimethylcarbamate
CID 69435148
(E)-3-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 886894

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide?
The IUPAC name of (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide (CID 68582818) is (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide.
What is the SMILES notation for (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide?
The canonical SMILES for (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide is O=C(/C=C/C[C@]12CC[C@@](O)(C#CCl)C[C@@H]1CCc1cc(O)ccc12)NCc1ccccn1.
What is the InChIKey of (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide?
The InChIKey is HQDMNWQWYCASDI-UUQFIHINSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c27-14-13-25(32)11-12-26(10-3-5-24(31)29-18-21-4-1-2-15-28-21)20(17-25)7-6-19-16-22(30)8-9-23(19)26/h1-5,8-9,15-16,20,30,32H,6-7,10-12,17-18H2,(H,29,31)/b5-3+/t20-,25+,26-/m0/s1.
What are the key properties of (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide?
(E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide has a molecular weight of 450.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,4aR,10aS)-2-(2-chloroethynyl)-2,7-dihydroxy-1,3,4,9,10,10a-hexahydrophenanthren-4a-yl]-N-(pyridin-2-ylmethyl)but-2-enamide is sourced from PubChem (CID 68582818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).