3-[[(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]amino]benzonitrile

C28H40N2O — CID 169292475

IUPAC3-[[(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]amino]benzonitrile
SMILESC[C@@H](Nc1cccc(C#N)c1)[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/C28H40N2O/c1-18(30-21-6-4-5-19(15-21)17-29)25-9-10-26-24-8-7-20-16-27(2,31)13-11-22(20)23(24)12-14-28(25,26)3/h4-6,15,18,20,22-26,30-31H,7-14,16H2,1-3H3/t18-,20-,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyMUILAOJDYPAQOE-MBZMHZCYSA-N
MW420.64 g/mol
LogP6.38
Rot. Bonds3

About 3-[[(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]amino]benzonitrile

3-[[(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]amino]benzonitrile (PubChem CID 169292475) has the molecular formula C28H40N2O and a molecular weight of 420.64 g/mol. Its IUPAC name is 3-[[(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]amino]benzonitrile.

Molecular Properties

Compound Name3-[[(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]amino]benzonitrile
PubChem CID169292475
Molecular FormulaC28H40N2O
Molecular Weight420.64 g/mol
Exact Mass420.31
IUPAC Name3-[[(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]amino]benzonitrile
SMILESC[C@@H](Nc1cccc(C#N)c1)[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/C28H40N2O/c1-18(30-21-6-4-5-19(15-21)17-29)25-9-10-26-24-8-7-20-16-27(2,31)13-11-22(20)23(24)12-14-28(25,26)3/h4-6,15,18,20,22-26,30-31H,7-14,16H2,1-3H3/t18-,20-,22+,23-,24-,25-,26+,27-,28-/m1/s1
InChIKeyMUILAOJDYPAQOE-MBZMHZCYSA-N
XLogP6.38
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(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]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(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]amino]benzonitrile?
The IUPAC name of 3-[[(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]amino]benzonitrile (CID 169292475) is 3-[[(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]amino]benzonitrile.
What is the SMILES notation for 3-[[(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]amino]benzonitrile?
The canonical SMILES for 3-[[(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]amino]benzonitrile is C[C@@H](Nc1cccc(C#N)c1)[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 3-[[(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]amino]benzonitrile?
The InChIKey is MUILAOJDYPAQOE-MBZMHZCYSA-N. The full InChI is InChI=1S/C28H40N2O/c1-18(30-21-6-4-5-19(15-21)17-29)25-9-10-26-24-8-7-20-16-27(2,31)13-11-22(20)23(24)12-14-28(25,26)3/h4-6,15,18,20,22-26,30-31H,7-14,16H2,1-3H3/t18-,20-,22+,23-,24-,25-,26+,27-,28-/m1/s1.
What are the key properties of 3-[[(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]amino]benzonitrile?
3-[[(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]amino]benzonitrile has a molecular weight of 420.64 g/mol, XLogP of 6.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(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]amino]benzonitrile is sourced from PubChem (CID 169292475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).