N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide

C24H26N2O3 — CID 25111669

IUPACN-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(NC(=O)c5cccnc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26N2O3/c1-24-11-10-16-15-6-8-20(27)22(26-23(29)14-3-2-12-25-13-14)18(15)5-4-17(16)19(24)7-9-21(24)28/h2-3,6,8,12-13,16-17,19,27H,4-5,7,9-11H2,1H3,(H,26,29)/t16-,17-,19+,24+/m1/s1
InChIKeyNCAWXXMHTCNOQX-CVJORQDNSA-N
MW390.48 g/mol
LogP4.46
Rot. Bonds2

About N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide

N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide (PubChem CID 25111669) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide
PubChem CID25111669
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC NameN-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)c(NC(=O)c5cccnc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIInChI=1S/C24H26N2O3/c1-24-11-10-16-15-6-8-20(27)22(26-23(29)14-3-2-12-25-13-14)18(15)5-4-17(16)19(24)7-9-21(24)28/h2-3,6,8,12-13,16-17,19,27H,4-5,7,9-11H2,1H3,(H,26,29)/t16-,17-,19+,24+/m1/s1
InChIKeyNCAWXXMHTCNOQX-CVJORQDNSA-N
XLogP4.46
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide (CID 25111669) is N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide is C[C@]12CC[C@@H]3c4ccc(O)c(NC(=O)c5cccnc5)c4CC[C@H]3[C@@H]1CCC2=O.
What is the InChIKey of N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide?
The InChIKey is NCAWXXMHTCNOQX-CVJORQDNSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-24-11-10-16-15-6-8-20(27)22(26-23(29)14-3-2-12-25-13-14)18(15)5-4-17(16)19(24)7-9-21(24)28/h2-3,6,8,12-13,16-17,19,27H,4-5,7,9-11H2,1H3,(H,26,29)/t16-,17-,19+,24+/m1/s1.
What are the key properties of N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide?
N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25111669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).