N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide

C30H34N2O3 — CID 22884573

IUPACN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
SMILESCC(C)CN(C(=O)C#Cc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C30H34N2O3/c1-19(2)18-32(27(34)14-9-20-7-5-4-6-8-20)23-11-10-22-24-17-21-25(33)12-13-26-28(21)30(22,29(23)35-26)15-16-31(24)3/h4-8,12-13,19,22-24,29,33H,10-11,15-18H2,1-3H3/t22-,23-,24+,29-,30-/m0/s1
InChIKeyHWJUONZXAIDFJK-SEBBWZTHSA-N
MW470.61 g/mol
LogP3.97
Rot. Bonds3

About N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide

N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide (PubChem CID 22884573) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
PubChem CID22884573
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC NameN-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide
SMILESCC(C)CN(C(=O)C#Cc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C30H34N2O3/c1-19(2)18-32(27(34)14-9-20-7-5-4-6-8-20)23-11-10-22-24-17-21-25(33)12-13-26-28(21)30(22,29(23)35-26)15-16-31(24)3/h4-8,12-13,19,22-24,29,33H,10-11,15-18H2,1-3H3/t22-,23-,24+,29-,30-/m0/s1
InChIKeyHWJUONZXAIDFJK-SEBBWZTHSA-N
XLogP3.97
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide with MolForge

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Related Compounds

N-[(4R,4aR,7S,7aR,12bS)-11-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-phenylprop-2-ynamide
CID 22884578
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
CID 20639420
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 22884705
(E)-N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 22884585
(E)-N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-bromothiophen-2-yl)-N-(2-methylpropyl)prop-2-enamide
CID 20639330
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-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-11-yl] acetate
CID 22884521
N-[(4R,4aR,7R,7aR,12bS)-11-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-methylphenyl)-N-(2-methylpropyl)prop-2-ynamide
CID 20639415
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 20639204
[2-[(4R,4aR,7S,7aR,12bS)-9-hydroxy-7-[2-methylpropyl(3-phenylprop-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 57217726
[(4R,4aR,7S,7aR,12bS)-11-hydroxy-7-[3-(3-methylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 20639117
[(4R,4aR,7R,7aR,12bS)-11-hydroxy-7-[2-methylpropyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 22884693
[(4R,4aR,7S,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57036578

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide?
The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide (CID 22884573) is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide is CC(C)CN(C(=O)C#Cc1ccccc1)[C@H]1CC[C@H]2[C@H]3Cc4c(O)ccc5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide?
The InChIKey is HWJUONZXAIDFJK-SEBBWZTHSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-19(2)18-32(27(34)14-9-20-7-5-4-6-8-20)23-11-10-22-24-17-21-25(33)12-13-26-28(21)30(22,29(23)35-26)15-16-31(24)3/h4-8,12-13,19,22-24,29,33H,10-11,15-18H2,1-3H3/t22-,23-,24+,29-,30-/m0/s1.
What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide?
N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide has a molecular weight of 470.61 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-ynamide is sourced from PubChem (CID 22884573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).