1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one

C38H40N2O5 — CID 69300343

IUPAC1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
SMILESO=C(c1ccccc1)C1CCN([C@H]2CCC3(O)[C@H]4Cc5ccc(OCc6ccccc6)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1=O
InChIInChI=1S/C38H40N2O5/c41-33(26-9-5-2-6-10-26)28-16-19-40(36(28)42)29-15-17-38(43)31-21-27-13-14-30(44-23-25-7-3-1-4-8-25)34-32(27)37(38,35(29)45-34)18-20-39(31)22-24-11-12-24/h1-10,13-14,24,28-29,31,35,43H,11-12,15-23H2/t28?,29-,31+,35-,37-,38?/m0/s1
InChIKeyHPNNDZYPIMDYHL-VVRHPSEKSA-N
MW604.75 g/mol
LogP4.93
Rot. Bonds8

About 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one

1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one (PubChem CID 69300343) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
PubChem CID69300343
Molecular FormulaC38H40N2O5
Molecular Weight604.75 g/mol
Exact Mass604.29
IUPAC Name1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
SMILESO=C(c1ccccc1)C1CCN([C@H]2CCC3(O)[C@H]4Cc5ccc(OCc6ccccc6)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1=O
InChIInChI=1S/C38H40N2O5/c41-33(26-9-5-2-6-10-26)28-16-19-40(36(28)42)29-15-17-38(43)31-21-27-13-14-30(44-23-25-7-3-1-4-8-25)34-32(27)37(38,35(29)45-34)18-20-39(31)22-24-11-12-24/h1-10,13-14,24,28-29,31,35,43H,11-12,15-23H2/t28?,29-,31+,35-,37-,38?/m0/s1
InChIKeyHPNNDZYPIMDYHL-VVRHPSEKSA-N
XLogP4.93
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one with MolForge

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Related Compounds

(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
methyl 2-[2-[(4R,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-oxo-1H-isoindol-1-yl]acetate
CID 69300176
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-7-[(4-methylphenyl)sulfonylmethyl]-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68805369
1-[(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-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 69299999
(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15969474
[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-(2,5-dioxopyrrolidin-1-yl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 58603802
1-[(4R,4aS,7S,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-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 69300159
(4aS,7S,7aR,12bS)-3-[(1-hydroxycyclopropyl)methyl]-7-(methylamino)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 155152228
(3E)-1-[(4S,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-(2-phenylethylidene)pyrrolidin-2-one
CID 58603817
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116
1-[(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]pyrrolidin-2-one
CID 69299930

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one?
The IUPAC name of 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one (CID 69300343) is 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one.
What is the SMILES notation for 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one?
The canonical SMILES for 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one is O=C(c1ccccc1)C1CCN([C@H]2CCC3(O)[C@H]4Cc5ccc(OCc6ccccc6)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)C1=O.
What is the InChIKey of 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one?
The InChIKey is HPNNDZYPIMDYHL-VVRHPSEKSA-N. The full InChI is InChI=1S/C38H40N2O5/c41-33(26-9-5-2-6-10-26)28-16-19-40(36(28)42)29-15-17-38(43)31-21-27-13-14-30(44-23-25-7-3-1-4-8-25)34-32(27)37(38,35(29)45-34)18-20-39(31)22-24-11-12-24/h1-10,13-14,24,28-29,31,35,43H,11-12,15-23H2/t28?,29-,31+,35-,37-,38?/m0/s1.
What are the key properties of 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one?
1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one has a molecular weight of 604.75 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one is sourced from PubChem (CID 69300343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).