1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine

C36H58F3N3 — CID 168883647

IUPAC1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine
SMILESC=C1CNC(CCN(C)CCC(F)(F)F)C1.C=CC.[H]/N=C(\C)C1CCC2C1CCC1C3(C)CCC(=C)C=C3CCC21C
InChIInChI=1S/C22H33N.C11H19F3N2.C3H6/c1-14-9-11-21(3)16(13-14)10-12-22(4)19-7-5-17(15(2)23)18(19)6-8-20(21)22;1-9-7-10(15-8-9)3-5-16(2)6-4-11(12,13)14;1-3-2/h13,17-20,23H,1,5-12H2,2-4H3;10,15H,1,3-8H2,2H3;3H,1H2,2H3/b23-15+;;
InChIKeyLNRLUGRBYHZEGK-RKIARVFCSA-N
MW589.88 g/mol
LogP9.53
Rot. Bonds6

About 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine

1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine (PubChem CID 168883647) has the molecular formula C36H58F3N3 and a molecular weight of 589.88 g/mol. Its IUPAC name is 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine
PubChem CID168883647
Molecular FormulaC36H58F3N3
Molecular Weight589.88 g/mol
Exact Mass589.46
IUPAC Name1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine
SMILESC=C1CNC(CCN(C)CCC(F)(F)F)C1.C=CC.[H]/N=C(\C)C1CCC2C1CCC1C3(C)CCC(=C)C=C3CCC21C
InChIInChI=1S/C22H33N.C11H19F3N2.C3H6/c1-14-9-11-21(3)16(13-14)10-12-22(4)19-7-5-17(15(2)23)18(19)6-8-20(21)22;1-9-7-10(15-8-9)3-5-16(2)6-4-11(12,13)14;1-3-2/h13,17-20,23H,1,5-12H2,2-4H3;10,15H,1,3-8H2,2H3;3H,1H2,2H3/b23-15+;;
InChIKeyLNRLUGRBYHZEGK-RKIARVFCSA-N
XLogP9.53
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.88
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine 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

1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
CID 168883220
(10R,13R,17S)-17-ethyl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 162357955
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine;N-methyl-N-(piperidin-2-ylmethyl)acetamide
CID 168883919
[(E)-1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethylideneamino] formate
CID 168883828
17-but-1-en-2-yl-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 176925479
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methylethanamine
CID 168883920
N-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,3,3-trifluoro-N-methylpropan-1-amine
CID 79614781
1-O-[(10R,13S,17S)-10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-O-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] propanedioate
CID 170027329
10-methyl-3-methylidene-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 143830194
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;prop-1-ene
CID 155355396
17-ethanimidoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 168883313

Frequently Asked Questions

What is the IUPAC name of 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine?
The IUPAC name of 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine (CID 168883647) is 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine?
The canonical SMILES for 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine is C=C1CNC(CCN(C)CCC(F)(F)F)C1.C=CC.[H]/N=C(\C)C1CCC2C1CCC1C3(C)CCC(=C)C=C3CCC21C.
What is the InChIKey of 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine?
The InChIKey is LNRLUGRBYHZEGK-RKIARVFCSA-N. The full InChI is InChI=1S/C22H33N.C11H19F3N2.C3H6/c1-14-9-11-21(3)16(13-14)10-12-22(4)19-7-5-17(15(2)23)18(19)6-8-20(21)22;1-9-7-10(15-8-9)3-5-16(2)6-4-11(12,13)14;1-3-2/h13,17-20,23H,1,5-12H2,2-4H3;10,15H,1,3-8H2,2H3;3H,1H2,2H3/b23-15+;;.
What are the key properties of 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine?
1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine has a molecular weight of 589.88 g/mol, XLogP of 9.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 168883647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).