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

C28H40N2 — CID 146659464

IUPAC4-[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
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(C)Nc4ccc(C#N)cc4)CCC32)C1
InChIInChI=1S/C28H40N2/c1-18-4-10-23-21(16-18)7-11-25-24(23)14-15-28(3)26(12-13-27(25)28)19(2)30-22-8-5-20(17-29)6-9-22/h5-6,8-9,18-19,21,23-27,30H,4,7,10-16H2,1-3H3
InChIKeyYEFMMMRTPCLWAG-UHFFFAOYSA-N
MW404.64 g/mol
LogP7.26
Rot. Bonds3

About 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

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 (PubChem CID 146659464) has the molecular formula C28H40N2 and a molecular weight of 404.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID146659464
Molecular FormulaC28H40N2
Molecular Weight404.64 g/mol
Exact Mass404.32
IUPAC Name4-[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
SMILESCC1CCC2C(CCC3C2CCC2(C)C(C(C)Nc4ccc(C#N)cc4)CCC32)C1
InChIInChI=1S/C28H40N2/c1-18-4-10-23-21(16-18)7-11-25-24(23)14-15-28(3)26(12-13-27(25)28)19(2)30-22-8-5-20(17-29)6-9-22/h5-6,8-9,18-19,21,23-27,30H,4,7,10-16H2,1-3H3
InChIKeyYEFMMMRTPCLWAG-UHFFFAOYSA-N
XLogP7.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
N-[(1R)-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]-N-methylbenzenesulfonamide
CID 174138043
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
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
CID 156859421
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
2-[(1R)-1-[(3S,5R,8R,10S,13S)-3-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-1-oxo-3H-isoindole-5-carbonitrile
CID 174138073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC2C(CCC3C2CCC2(C)C(C(C)Nc4ccc(C#N)cc4)CCC32)C1.
What is the InChIKey of 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?
The InChIKey is YEFMMMRTPCLWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2/c1-18-4-10-23-21(16-18)7-11-25-24(23)14-15-28(3)26(12-13-27(25)28)19(2)30-22-8-5-20(17-29)6-9-22/h5-6,8-9,18-19,21,23-27,30H,4,7,10-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 404.64 g/mol, XLogP of 7.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146659464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).