(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

C28H32N2O3 — CID 70221303

IUPAC(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5cccc6c5[C@@]3(CCN4C)C2O6)c1
InChIInChI=1S/C28H32N2O3/c1-18-6-4-7-19(16-18)10-11-24(31)30(3)21-12-13-28(32)23-17-20-8-5-9-22-25(20)27(28,26(21)33-22)14-15-29(23)2/h4-11,16,21,23,26,32H,12-15,17H2,1-3H3/b11-10+/t21?,23-,26?,27+,28-/m1/s1
InChIKeyBDHYGSKEPOBLIZ-SIHBDECFSA-N
MW444.58 g/mol
LogP3.32
Rot. Bonds3

About (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (PubChem CID 70221303) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
PubChem CID70221303
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5cccc6c5[C@@]3(CCN4C)C2O6)c1
InChIInChI=1S/C28H32N2O3/c1-18-6-4-7-19(16-18)10-11-24(31)30(3)21-12-13-28(32)23-17-20-8-5-9-22-25(20)27(28,26(21)33-22)14-15-29(23)2/h4-11,16,21,23,26,32H,12-15,17H2,1-3H3/b11-10+/t21?,23-,26?,27+,28-/m1/s1
InChIKeyBDHYGSKEPOBLIZ-SIHBDECFSA-N
XLogP3.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 70220236
(E)-N-[(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 68969502
N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57067428
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70219825
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-phenylprop-2-enamide
CID 12072792
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 70220113
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 70217823
(E)-N-[(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide
CID 163952286
N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3-ethoxyphenyl)-N-methylprop-2-enamide
CID 140676124
(E)-N-[(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-11-nitro-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
CID 70221110
[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-[methyl(3-phenylprop-2-enoyl)amino]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 131723002
actinium;(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 59934098

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide (CID 70221303) is (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is Cc1cccc(/C=C/C(=O)N(C)C2CC[C@@]3(O)[C@H]4Cc5cccc6c5[C@@]3(CCN4C)C2O6)c1.
What is the InChIKey of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?
The InChIKey is BDHYGSKEPOBLIZ-SIHBDECFSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-18-6-4-7-19(16-18)10-11-24(31)30(3)21-12-13-28(32)23-17-20-8-5-9-22-25(20)27(28,26(21)33-22)14-15-29(23)2/h4-11,16,21,23,26,32H,12-15,17H2,1-3H3/b11-10+/t21?,23-,26?,27+,28-/m1/s1.
What are the key properties of (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide?
(E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide has a molecular weight of 444.58 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R,4aS,12bS)-4a-hydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 70221303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).