N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide

C27H40N2O2 — CID 169292428

IUPACN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O2/c1-17(29-25(30)24-6-4-5-15-28-24)22-9-10-23-21-8-7-18-16-26(2,31)13-11-19(18)20(21)12-14-27(22,23)3/h4-6,15,17-23,31H,7-14,16H2,1-3H3,(H,29,30)/t17-,18-,19+,20-,21-,22-,23+,26-,27-/m1/s1
InChIKeyLBABTBQDKXMMBD-WQZZGENPSA-N
MW424.63 g/mol
LogP5.22
Rot. Bonds3

About N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide

N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide (PubChem CID 169292428) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide
PubChem CID169292428
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC NameN-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C27H40N2O2/c1-17(29-25(30)24-6-4-5-15-28-24)22-9-10-23-21-8-7-18-16-26(2,31)13-11-19(18)20(21)12-14-27(22,23)3/h4-6,15,17-23,31H,7-14,16H2,1-3H3,(H,29,30)/t17-,18-,19+,20-,21-,22-,23+,26-,27-/m1/s1
InChIKeyLBABTBQDKXMMBD-WQZZGENPSA-N
XLogP5.22
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide (CID 169292428) is N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide is C[C@@H](NC(=O)c1ccccn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide?
The InChIKey is LBABTBQDKXMMBD-WQZZGENPSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-17(29-25(30)24-6-4-5-15-28-24)22-9-10-23-21-8-7-18-16-26(2,31)13-11-19(18)20(21)12-14-27(22,23)3/h4-6,15,17-23,31H,7-14,16H2,1-3H3,(H,29,30)/t17-,18-,19+,20-,21-,22-,23+,26-,27-/m1/s1.
What are the key properties of N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide?
N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 424.63 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 169292428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).