[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate

C31H33NO5 — CID 25257433

IUPAC[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
InChIKeyTUZQURVIVXHNQP-WDGPPKDVSA-N
MW499.61 g/mol
LogP4.40
Rot. Bonds6

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate (PubChem CID 25257433) has the molecular formula C31H33NO5 and a molecular weight of 499.61 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate
PubChem CID25257433
Molecular FormulaC31H33NO5
Molecular Weight499.61 g/mol
Exact Mass499.24
IUPAC Name[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1
InChIKeyTUZQURVIVXHNQP-WDGPPKDVSA-N
XLogP4.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate with MolForge

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Related Compounds

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257198
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10412061
[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 10362538
(4aS)-3-(cyclopropylmethyl)-4a-methoxy-9-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 159037230
[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate
CID 134502092
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
2-[[(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]acetic acid
CID 69030456
[3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] pyridine-4-carboxylate
CID 75051238
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate (CID 25257433) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is TUZQURVIVXHNQP-WDGPPKDVSA-N. The full InChI is InChI=1S/C31H33NO5/c1-19-3-5-20(6-4-19)9-12-26(34)37-31-14-13-23(33)29-30(31)15-16-32(18-21-7-8-21)25(31)17-22-10-11-24(35-2)28(36-29)27(22)30/h3-6,9-12,21,25,29H,7-8,13-18H2,1-2H3/b12-9+/t25-,29+,30+,31-/m1/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate?
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 499.61 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 25257433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).