(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

C25H28N2O2 — CID 78323501

IUPAC(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H28N2O2/c1-25-10-9-20-19-5-4-16(24(26)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-27-13-17/h4-5,7,11-14,20-21,23H,3,6,8-10H2,1-2H3,(H2,26,28)/t20-,21-,23+,25-/m1/s1
InChIKeyZVLMRGDDCGPHIF-NTNMUZRVSA-N
MW388.51 g/mol
LogP4.74
Rot. Bonds3

About (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide

(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 78323501) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

Compound Name(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
PubChem CID78323501
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide
SMILESCOc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H28N2O2/c1-25-10-9-20-19-5-4-16(24(26)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-27-13-17/h4-5,7,11-14,20-21,23H,3,6,8-10H2,1-2H3,(H2,26,28)/t20-,21-,23+,25-/m1/s1
InChIKeyZVLMRGDDCGPHIF-NTNMUZRVSA-N
XLogP4.74
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The IUPAC name of (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide (CID 78323501) is (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide.
What is the SMILES notation for (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The canonical SMILES for (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is COc1cncc(C2=CC[C@H]3[C@@H]4CCc5cc(C(N)=O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
The InChIKey is ZVLMRGDDCGPHIF-NTNMUZRVSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-25-10-9-20-19-5-4-16(24(26)28)11-15(19)3-6-21(20)23(25)8-7-22(25)17-12-18(29-2)14-27-13-17/h4-5,7,11-14,20-21,23H,3,6,8-10H2,1-2H3,(H2,26,28)/t20-,21-,23+,25-/m1/s1.
What are the key properties of (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide?
(8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13S,14S)-17-(5-methoxy-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 78323501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).