3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile

C35H55N3O — CID 162395250

IUPAC3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)N4CCN(C)CC4)CC[C@]32C)[C@@]1(C)CCC#N
InChIInChI=1S/C35H55N3O/c1-25(2)26-12-14-34(7)29(32(26,5)13-9-19-36)11-10-27-28-24-31(3,4)15-17-35(28,18-16-33(27,34)6)30(39)38-22-20-37(8)21-23-38/h10,26,28-29H,1,9,11-18,20-24H2,2-8H3/t26-,28-,29+,32-,33+,34+,35-/m0/s1
InChIKeyQDXMQWLZAGTDHE-BLWCYABCSA-N
MW533.85 g/mol
LogP7.62
Rot. Bonds4

About 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile

3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile (PubChem CID 162395250) has the molecular formula C35H55N3O and a molecular weight of 533.85 g/mol. Its IUPAC name is 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile
PubChem CID162395250
Molecular FormulaC35H55N3O
Molecular Weight533.85 g/mol
Exact Mass533.43
IUPAC Name3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)N4CCN(C)CC4)CC[C@]32C)[C@@]1(C)CCC#N
InChIInChI=1S/C35H55N3O/c1-25(2)26-12-14-34(7)29(32(26,5)13-9-19-36)11-10-27-28-24-31(3,4)15-17-35(28,18-16-33(27,34)6)30(39)38-22-20-37(8)21-23-38/h10,26,28-29H,1,9,11-18,20-24H2,2-8H3/t26-,28-,29+,32-,33+,34+,35-/m0/s1
InChIKeyQDXMQWLZAGTDHE-BLWCYABCSA-N
XLogP7.62
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.85
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-(azetidin-1-yl)methanone
CID 155446311
3-[(3R,4R,5R,8R,9R,10R,13S,14S,15R)-3,15-diacetyl-4,9,10-trimethyl-13-(4-methylpiperazine-1-carbonyl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanenitrile
CID 156597448
[(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-amino-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]-piperazin-1-ylmethanone
CID 53493976
(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-(morpholine-4-carbonyl)-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
CID 162534142
(3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid
CID 50942505
3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
CID 169409040
(4aS,6aR,6aS,6bR,12aS,14bS)-10-acetyl-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl chloride
CID 87275228
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
CID 171357009
(1S,4aR,4bS,6aS,9R,10S)-1,4a,4b,9,10-pentamethyl-1-(3-methylperoxypropyl)-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid
CID 88910021
(E)-N-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[4-[(E)-4-(4-methoxyphenyl)-2-oxobut-3-enyl]piperazine-1-carbonyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 46912943
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664
1-[(4aS,6aS,8aS,10S)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]ethanone
CID 158071137

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile?
The IUPAC name of 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile (CID 162395250) is 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile?
The canonical SMILES for 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C(=O)N4CCN(C)CC4)CC[C@]32C)[C@@]1(C)CCC#N.
What is the InChIKey of 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile?
The InChIKey is QDXMQWLZAGTDHE-BLWCYABCSA-N. The full InChI is InChI=1S/C35H55N3O/c1-25(2)26-12-14-34(7)29(32(26,5)13-9-19-36)11-10-27-28-24-31(3,4)15-17-35(28,18-16-33(27,34)6)30(39)38-22-20-37(8)21-23-38/h10,26,28-29H,1,9,11-18,20-24H2,2-8H3/t26-,28-,29+,32-,33+,34+,35-/m0/s1.
What are the key properties of 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile?
3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile has a molecular weight of 533.85 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4aR,4bS,6aS,10aS,12aR)-1,4a,4b,9,9-pentamethyl-6a-(4-methylpiperazine-1-carbonyl)-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanenitrile is sourced from PubChem (CID 162395250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).