methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate

C29H35NO6 — CID 123901376

IUPACmethyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate
SMILESCOC(=O)CN1CCC23c4c5ccc(OC)c4OC2C(OC)C(COCc2ccccc2)CC3C1C5
InChIInChI=1S/C29H35NO6/c1-32-23-10-9-19-14-22-21-13-20(17-35-16-18-7-5-4-6-8-18)26(34-3)28-29(21,25(19)27(23)36-28)11-12-30(22)15-24(31)33-2/h4-10,20-22,26,28H,11-17H2,1-3H3
InChIKeyGYSZNHTVTUJJBM-UHFFFAOYSA-N
MW493.60 g/mol
LogP3.37
Rot. Bonds8

About methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate

methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate (PubChem CID 123901376) has the molecular formula C29H35NO6 and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate
PubChem CID123901376
Molecular FormulaC29H35NO6
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Namemethyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate
SMILESCOC(=O)CN1CCC23c4c5ccc(OC)c4OC2C(OC)C(COCc2ccccc2)CC3C1C5
InChIInChI=1S/C29H35NO6/c1-32-23-10-9-19-14-22-21-13-20(17-35-16-18-7-5-4-6-8-18)26(34-3)28-29(21,25(19)27(23)36-28)11-12-30(22)15-24(31)33-2/h4-10,20-22,26,28H,11-17H2,1-3H3
InChIKeyGYSZNHTVTUJJBM-UHFFFAOYSA-N
XLogP3.37
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
acetylene;(6R,7aR)-7-methoxy-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonitrile
CID 144657628
N-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-11-phenyl-N-(3-phenylpropyl)undecanamide
CID 57079331
2-[[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[4-phenylbutyl(6-phenylhexyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropan-1-ol
CID 57122132
(4S,7aS,12bR)-7-fluoro-9-methoxy-3-(1-phenylpropan-2-yl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 138720033
[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate
CID 87171843
(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
(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
N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-(2-oxopropyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(cyclohexylmethyl)-8-phenyloctanamide
CID 57060446
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
N-[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-butyl-6-phenylhexanamide
CID 56990106
(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate?
The IUPAC name of methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate (CID 123901376) is methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate?
The canonical SMILES for methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate is COC(=O)CN1CCC23c4c5ccc(OC)c4OC2C(OC)C(COCc2ccccc2)CC3C1C5.
What is the InChIKey of methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate?
The InChIKey is GYSZNHTVTUJJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO6/c1-32-23-10-9-19-14-22-21-13-20(17-35-16-18-7-5-4-6-8-18)26(34-3)28-29(21,25(19)27(23)36-28)11-12-30(22)15-24(31)33-2/h4-10,20-22,26,28H,11-17H2,1-3H3.
What are the key properties of methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate?
methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate has a molecular weight of 493.60 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate is sourced from PubChem (CID 123901376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).