[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol

C22H27NO3 — CID 70897552

IUPAC[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
SMILESCOC1=CCC2C3Cc4ccc(CO)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H27NO3/c1-25-18-7-6-16-17-10-14-4-5-15(12-24)20-19(14)22(16,21(18)26-20)8-9-23(17)11-13-2-3-13/h4-5,7,13,16-17,21,24H,2-3,6,8-12H2,1H3
InChIKeyIGNRMZJQXWYKOM-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.77
Rot. Bonds4

About [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol

[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol (PubChem CID 70897552) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol.

Molecular Properties

Compound Name[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
PubChem CID70897552
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
SMILESCOC1=CCC2C3Cc4ccc(CO)c5c4C2(CCN3CC2CC2)C1O5
InChIInChI=1S/C22H27NO3/c1-25-18-7-6-16-17-10-14-4-5-15(12-24)20-19(14)22(16,21(18)26-20)8-9-23(17)11-13-2-3-13/h4-5,7,13,16-17,21,24H,2-3,6,8-12H2,1H3
InChIKeyIGNRMZJQXWYKOM-UHFFFAOYSA-N
XLogP2.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
CID 58091688
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,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
[(13S)-11-methoxy-7-methyl-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),10-tetraen-2-yl]methanol
CID 70902342
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol?
The IUPAC name of [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol (CID 70897552) is [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol.
What is the SMILES notation for [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol?
The canonical SMILES for [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol is COC1=CCC2C3Cc4ccc(CO)c5c4C2(CCN3CC2CC2)C1O5.
What is the InChIKey of [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol?
The InChIKey is IGNRMZJQXWYKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-18-7-6-16-17-10-14-4-5-15(12-24)20-19(14)22(16,21(18)26-20)8-9-23(17)11-13-2-3-13/h4-5,7,13,16-17,21,24H,2-3,6,8-12H2,1H3.
What are the key properties of [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol?
[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol has a molecular weight of 353.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol is sourced from PubChem (CID 70897552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).