(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

C42H56N2O3 — CID 87377450

IUPAC(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O.C20H28O2/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3-12,21H,2,13-18H2,1H3;1,12,14-18,21-22H,4-11H2,2H3/t;14-,15-,16+,17+,18-,19-,20-/m.0/s1
InChIKeyLRDBOBXZXHEBQV-DIULPFKISA-N
MW636.92 g/mol
LogP7.42
Rot. Bonds6

About (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (PubChem CID 87377450) has the molecular formula C42H56N2O3 and a molecular weight of 636.92 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
PubChem CID87377450
Molecular FormulaC42H56N2O3
Molecular Weight636.92 g/mol
Exact Mass636.43
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C22H28N2O.C20H28O2/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3-12,21H,2,13-18H2,1H3;1,12,14-18,21-22H,4-11H2,2H3/t;14-,15-,16+,17+,18-,19-,20-/m.0/s1
InChIKeyLRDBOBXZXHEBQV-DIULPFKISA-N
XLogP7.42
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.92
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide with MolForge

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
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CID 160668171
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
(E)-but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
CID 6445104
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 165365115

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide (CID 87377450) is (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C.CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
The InChIKey is LRDBOBXZXHEBQV-DIULPFKISA-N. The full InChI is InChI=1S/C22H28N2O.C20H28O2/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h3-12,21H,2,13-18H2,1H3;1,12,14-18,21-22H,4-11H2,2H3/t;14-,15-,16+,17+,18-,19-,20-/m.0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide?
(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide has a molecular weight of 636.92 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 87377450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).