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

C29H42N2O2 — CID 169292424

IUPAC3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Nc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C29H42N2O2/c1-19(31-22-6-4-5-20(15-22)17-30)26-9-10-27-25-8-7-21-16-29(32,18-33-3)14-12-23(21)24(25)11-13-28(26,27)2/h4-6,15,19,21,23-27,31-32H,7-14,16,18H2,1-3H3/t19-,21-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyKQMSTHBSLTUURS-YQQFLBOCSA-N
MW450.67 g/mol
LogP6.00
Rot. Bonds5

About 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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 169292424) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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 CID169292424
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Nc4cccc(C#N)c4)CC[C@@H]32)C1
InChIInChI=1S/C29H42N2O2/c1-19(31-22-6-4-5-20(15-22)17-30)26-9-10-27-25-8-7-21-16-29(32,18-33-3)14-12-23(21)24(25)11-13-28(26,27)2/h4-6,15,19,21,23-27,31-32H,7-14,16,18H2,1-3H3/t19-,21-,23+,24-,25-,26-,27+,28-,29-/m1/s1
InChIKeyKQMSTHBSLTUURS-YQQFLBOCSA-N
XLogP6.00
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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 169292424) is 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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 COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@@H](C)Nc4cccc(C#N)c4)CC[C@@H]32)C1.
What is the InChIKey of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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 KQMSTHBSLTUURS-YQQFLBOCSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-19(31-22-6-4-5-20(15-22)17-30)26-9-10-27-25-8-7-21-16-29(32,18-33-3)14-12-23(21)24(25)11-13-28(26,27)2/h4-6,15,19,21,23-27,31-32H,7-14,16,18H2,1-3H3/t19-,21-,23+,24-,25-,26-,27+,28-,29-/m1/s1.
What are the key properties of 3-[[(1R)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-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-(methoxymethyl)-13-methyl-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 450.67 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(methoxymethyl)-13-methyl-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 169292424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).