3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile

C29H42N2 — CID 155752593

IUPAC3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
SMILESCC1CCC2C(CCC3C2CC[C@@]2(C)C3CCC[C@@H]2C(C)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C29H42N2/c1-19-10-12-24-22(16-19)11-13-26-25(24)14-15-29(3)27(8-5-9-28(26)29)20(2)31-23-7-4-6-21(17-23)18-30/h4,6-7,17,19-20,22,24-28,31H,5,8-16H2,1-3H3/t19?,20?,22?,24?,25?,26?,27-,28?,29-/m1/s1
InChIKeyVPRZZWTUFAECQG-CBDFALCRSA-N
MW418.67 g/mol
LogP7.65
Rot. Bonds3

About 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile

3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile (PubChem CID 155752593) has the molecular formula C29H42N2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
PubChem CID155752593
Molecular FormulaC29H42N2
Molecular Weight418.67 g/mol
Exact Mass418.33
IUPAC Name3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
SMILESCC1CCC2C(CCC3C2CC[C@@]2(C)C3CCC[C@@H]2C(C)Nc2cccc(C#N)c2)C1
InChIInChI=1S/C29H42N2/c1-19-10-12-24-22(16-19)11-13-26-25(24)14-15-29(3)27(8-5-9-28(26)29)20(2)31-23-7-4-6-21(17-23)18-30/h4,6-7,17,19-20,22,24-28,31H,5,8-16H2,1-3H3/t19?,20?,22?,24?,25?,26?,27-,28?,29-/m1/s1
InChIKeyVPRZZWTUFAECQG-CBDFALCRSA-N
XLogP7.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile with MolForge

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Related Compounds

4-[1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethylamino]benzonitrile
CID 146659464
3-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]amino]benzonitrile
CID 174138374
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane
CID 145442998
N-[(1S)-1-[(3S,5R,8R,10S,13S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzenesulfonamide
CID 174138035
5-[[(1R)-1-[(3S,5R,8R,10S,13S)-3-ethyl-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]amino]pyridine-2-carbonitrile
CID 174138373
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
4-[[(1S)-1-[(4aS,4bR,6aR,8S,10aS,12aS)-4b,8,10a,12a-tetramethyl-2,3,4,4a,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysen-1-yl]ethyl]amino]benzonitrile
CID 170123315
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
1-(5,17-dimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)ethanol;ethane
CID 155751474
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
3,13-dimethyl-N-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 134175647

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile?
The IUPAC name of 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile (CID 155752593) is 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile?
The canonical SMILES for 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile is CC1CCC2C(CCC3C2CC[C@@]2(C)C3CCC[C@@H]2C(C)Nc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile?
The InChIKey is VPRZZWTUFAECQG-CBDFALCRSA-N. The full InChI is InChI=1S/C29H42N2/c1-19-10-12-24-22(16-19)11-13-26-25(24)14-15-29(3)27(8-5-9-28(26)29)20(2)31-23-7-4-6-21(17-23)18-30/h4,6-7,17,19-20,22,24-28,31H,5,8-16H2,1-3H3/t19?,20?,22?,24?,25?,26?,27-,28?,29-/m1/s1.
What are the key properties of 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile?
3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile has a molecular weight of 418.67 g/mol, XLogP of 7.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile is sourced from PubChem (CID 155752593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).