(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C25H33NO4 — CID 68538309

IUPAC(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC(C)CCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C25H33NO4/c1-14(2)7-10-29-21-12-20(28)23-22-16(21)11-18-17-5-6-19(27)24(30-23)25(17,22)8-9-26(18)13-15-3-4-15/h12,14-15,17-18,24,28H,3-11,13H2,1-2H3/t17-,18+,24-,25-/m0/s1
InChIKeyLBMNTQUXBRZWSO-MSFWWKAZSA-N
MW411.54 g/mol
LogP3.84
Rot. Bonds6

About (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 68538309) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID68538309
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCC(C)CCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@H](O2)[C@]34CCN1CC1CC1
InChIInChI=1S/C25H33NO4/c1-14(2)7-10-29-21-12-20(28)23-22-16(21)11-18-17-5-6-19(27)24(30-23)25(17,22)8-9-26(18)13-15-3-4-15/h12,14-15,17-18,24,28H,3-11,13H2,1-2H3/t17-,18+,24-,25-/m0/s1
InChIKeyLBMNTQUXBRZWSO-MSFWWKAZSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4R,4aR,7aR,12bS)-9,11-dihydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 54028143
(4R,7aS,12bS)-3-(cyclopropylmethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67492760
(2S)-2-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-methylpentanoic acid
CID 69122262
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357652
(2S)-2-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]pentanedioic acid;dihydrochloride
CID 69122409
3-[[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]propanoic acid
CID 69122528
(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
CID 69122966
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-5-cyclohexyl-N-(2-methylpropyl)pentanamide
CID 18393726
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 68538309) is (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CC(C)CCOc1cc(O)c2c3c1C[C@@H]1[C@@H]4CCC(=O)[C@H](O2)[C@]34CCN1CC1CC1.
What is the InChIKey of (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is LBMNTQUXBRZWSO-MSFWWKAZSA-N. The full InChI is InChI=1S/C25H33NO4/c1-14(2)7-10-29-21-12-20(28)23-22-16(21)11-18-17-5-6-19(27)24(30-23)25(17,22)8-9-26(18)13-15-3-4-15/h12,14-15,17-18,24,28H,3-11,13H2,1-2H3/t17-,18+,24-,25-/m0/s1.
What are the key properties of (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 411.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 68538309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).