4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile

C30H44N2O — CID 174138369

IUPAC4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4CNc4ccc(C#N)cc4C)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44N2O/c1-4-33-19-22-5-9-25-23(16-22)7-10-27-26(25)13-14-30(3)24(8-11-28(27)30)18-32-29-12-6-21(17-31)15-20(29)2/h6,12,15,22-28,32H,4-5,7-11,13-14,16,18-19H2,1-3H3/t22-,23+,24+,25-,26?,27+,28?,30+/m0/s1
InChIKeyFYECGFKMLIJDMR-DLQZFIEASA-N
MW448.70 g/mol
LogP7.20
Rot. Bonds6

About 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile

4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile (PubChem CID 174138369) has the molecular formula C30H44N2O and a molecular weight of 448.70 g/mol. Its IUPAC name is 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile
PubChem CID174138369
Molecular FormulaC30H44N2O
Molecular Weight448.70 g/mol
Exact Mass448.35
IUPAC Name4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile
SMILESCCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4CNc4ccc(C#N)cc4C)[C@@H]3CC[C@@H]2C1
InChIInChI=1S/C30H44N2O/c1-4-33-19-22-5-9-25-23(16-22)7-10-27-26(25)13-14-30(3)24(8-11-28(27)30)18-32-29-12-6-21(17-31)15-20(29)2/h6,12,15,22-28,32H,4-5,7-11,13-14,16,18-19H2,1-3H3/t22-,23+,24+,25-,26?,27+,28?,30+/m0/s1
InChIKeyFYECGFKMLIJDMR-DLQZFIEASA-N
XLogP7.20
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile with MolForge

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Related Compounds

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
2-[(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]ethyl]-1-oxo-3,4-dihydroisoquinoline-6-carbonitrile
CID 174138074
ethane;(8R,10S,13S,17S)-3-(ethoxymethyl)-N-[(4-fluorophenyl)methyl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 145443019
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-benzyl-1-[(3S,5R,8R,9R,10S,13S,14S,17S)-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]propan-1-amine
CID 170288234
2-[(3S,5R,8R,10S)-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]ethanol
CID 171643159
1-[(2R)-2-hydroxy-2-[(3S,5S,8R,9R,10S,13S,14S)-13-methyl-3-propyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propyl]pyrazole-4-carbonitrile
CID 155350102
(1R)-1-[(3S,5R,8R,9R,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]-N-[(1R)-1-phenylethyl]ethanamine
CID 174138485
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
CID 155438551
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile (CID 174138369) is 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile is CCOC[C@H]1CC[C@@H]2C3CC[C@@]4(C)C(CC[C@@H]4CNc4ccc(C#N)cc4C)[C@@H]3CC[C@@H]2C1.
What is the InChIKey of 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile?
The InChIKey is FYECGFKMLIJDMR-DLQZFIEASA-N. The full InChI is InChI=1S/C30H44N2O/c1-4-33-19-22-5-9-25-23(16-22)7-10-27-26(25)13-14-30(3)24(8-11-28(27)30)18-32-29-12-6-21(17-31)15-20(29)2/h6,12,15,22-28,32H,4-5,7-11,13-14,16,18-19H2,1-3H3/t22-,23+,24+,25-,26?,27+,28?,30+/m0/s1.
What are the key properties of 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile?
4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile has a molecular weight of 448.70 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R,8R,10S,13S,17S)-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]methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 174138369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).