(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate

C30H43N3O7 — CID 77410345

IUPAC(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
SMILESCOc1ccc2c3c1OC1C(OC(=O)N(C)CC(C)(C)CNC(=O)OC(C)(C)C)=CCC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C30H43N3O7/c1-27(2,3)40-25(34)31-16-28(4,5)17-33(7)26(35)38-20-11-12-30(36)21-15-18-9-10-19(37-8)23-22(18)29(30,24(20)39-23)13-14-32(21)6/h9-11,21,24,36H,12-17H2,1-8H3,(H,31,34)
InChIKeyMSTNCWLIHYOZFR-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.59
Rot. Bonds6

About (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate

(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate (PubChem CID 77410345) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
PubChem CID77410345
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Name(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate
SMILESCOc1ccc2c3c1OC1C(OC(=O)N(C)CC(C)(C)CNC(=O)OC(C)(C)C)=CCC4(O)C(C2)N(C)CCC314
InChIInChI=1S/C30H43N3O7/c1-27(2,3)40-25(34)31-16-28(4,5)17-33(7)26(35)38-20-11-12-30(36)21-15-18-9-10-19(37-8)23-22(18)29(30,24(20)39-23)13-14-32(21)6/h9-11,21,24,36H,12-17H2,1-8H3,(H,31,34)
InChIKeyMSTNCWLIHYOZFR-UHFFFAOYSA-N
XLogP3.59
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate with MolForge

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Related Compounds

[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]propanoate
CID 140789355
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-aminopropanoate
CID 122670379
2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate
CID 129184157
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[2-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethoxy]ethoxy]acetate
CID 71188057
4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobut-2-enoic acid
CID 90751781
tert-butyl (4S)-5-[[3-[(2S)-1-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-oxopropyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 140789225
1-O-[1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 5-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 122670852
bis[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] butanedioate
CID 122671432
[(4R,4aS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 129181500
1-O-[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] (2R,3R)-2,3-diacetyloxybutanedioate
CID 122671187
[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoic acid
CID 122671600

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?
The IUPAC name of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate (CID 77410345) is (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?
The canonical SMILES for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate is COc1ccc2c3c1OC1C(OC(=O)N(C)CC(C)(C)CNC(=O)OC(C)(C)C)=CCC4(O)C(C2)N(C)CCC314.
What is the InChIKey of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?
The InChIKey is MSTNCWLIHYOZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O7/c1-27(2,3)40-25(34)31-16-28(4,5)17-33(7)26(35)38-20-11-12-30(36)21-15-18-9-10-19(37-8)23-22(18)29(30,24(20)39-23)13-14-32(21)6/h9-11,21,24,36H,12-17H2,1-8H3,(H,31,34).
What are the key properties of (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate?
(4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate has a molecular weight of 557.69 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) N-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 77410345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).