N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

C32H34F3N3O3 — CID 57217707

IUPACN-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=C(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5)N(C)C
InChIInChI=1S/C32H34F3N3O3/c1-19(36(2)3)18-38-16-15-31-23-11-12-24(30(31)41-29-26(39)13-8-21(28(29)31)17-25(23)38)37(4)27(40)14-7-20-5-9-22(10-6-20)32(33,34)35/h5-6,8-10,13,23-25,30,39H,1,11-12,15-18H2,2-4H3/t23-,24+,25+,30-,31-/m0/s1
InChIKeySUQXAZPWTUZIOW-KYXQQXELSA-N
MW565.64 g/mol
LogP4.40
Rot. Bonds4

About N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide

N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (PubChem CID 57217707) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
PubChem CID57217707
Molecular FormulaC32H34F3N3O3
Molecular Weight565.64 g/mol
Exact Mass565.26
IUPAC NameN-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
SMILESC=C(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5)N(C)C
InChIInChI=1S/C32H34F3N3O3/c1-19(36(2)3)18-38-16-15-31-23-11-12-24(30(31)41-29-26(39)13-8-21(28(29)31)17-25(23)38)37(4)27(40)14-7-20-5-9-22(10-6-20)32(33,34)35/h5-6,8-10,13,23-25,30,39H,1,11-12,15-18H2,2-4H3/t23-,24+,25+,30-,31-/m0/s1
InChIKeySUQXAZPWTUZIOW-KYXQQXELSA-N
XLogP4.40
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide with MolForge

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Related Compounds

N-[(4R,4aR,7R,7aR,12bS)-3-[[2-(dimethylamino)cyclopropyl]methyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57050669
3-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 56994575
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57117637
3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57049690
N-[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 57026401
[(4R,4aR,7S,7aR,12bS)-3-(2-hydroxy-2-phenylethyl)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57309732
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884248
N-[(4R,4aR,7S,7aR,12bS)-11-(dimethylamino)-9-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884749
N-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-ynamide
CID 20639354
N-[(1S,5R)-4-(cyclopropylmethyl)-10,18-dihydroxy-12-oxa-4-azapentacyclo[9.7.1.01,13.05,18.07,19]nonadeca-7(19),8,10-trien-14-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 91526412
[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 22884260
[2-[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 56991237

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The IUPAC name of N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide (CID 57217707) is N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is C=C(CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)C#Cc2ccc(C(F)(F)F)cc2)CC[C@H]3[C@H]1C5)N(C)C.
What is the InChIKey of N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
The InChIKey is SUQXAZPWTUZIOW-KYXQQXELSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-19(36(2)3)18-38-16-15-31-23-11-12-24(30(31)41-29-26(39)13-8-21(28(29)31)17-25(23)38)37(4)27(40)14-7-20-5-9-22(10-6-20)32(33,34)35/h5-6,8-10,13,23-25,30,39H,1,11-12,15-18H2,2-4H3/t23-,24+,25+,30-,31-/m0/s1.
What are the key properties of N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide?
N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide has a molecular weight of 565.64 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7R,7aR,12bS)-3-[2-(dimethylamino)prop-2-enyl]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide is sourced from PubChem (CID 57217707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).