[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate

C30H36N2O5S — CID 57268378

IUPAC[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
SMILESCC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C30H36N2O5S/c1-19(33)36-27-16-22(27)17-32-14-13-30-23-11-12-24(31(2)38(34,35)18-20-7-4-3-5-8-20)29(30)37-26-10-6-9-21(28(26)30)15-25(23)32/h3-10,22-25,27,29H,11-18H2,1-2H3/t22?,23-,24-,25+,27?,29-,30-/m0/s1
InChIKeyYCERXSYFIDXUBV-BLIWUEBDSA-N
MW536.69 g/mol
LogP3.51
Rot. Bonds7

About [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate

[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate (PubChem CID 57268378) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate.

Molecular Properties

Compound Name[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
PubChem CID57268378
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
SMILESCC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C30H36N2O5S/c1-19(33)36-27-16-22(27)17-32-14-13-30-23-11-12-24(31(2)38(34,35)18-20-7-4-3-5-8-20)29(30)37-26-10-6-9-21(28(26)30)15-25(23)32/h3-10,22-25,27,29H,11-18H2,1-2H3/t22?,23-,24-,25+,27?,29-,30-/m0/s1
InChIKeyYCERXSYFIDXUBV-BLIWUEBDSA-N
XLogP3.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57321689
[2-[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57266404
(4R,4aR,7R,7aR,12bS)-N,N-dibenzyl-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-amine
CID 141087659
[(4R,4aS,12bS)-7-[benzylsulfonyl(methyl)amino]-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70219623
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70217908
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57113876
[2-[[(4R,4aR,7R,7aR,12bS)-7-[3-(furan-3-yl)prop-2-enoyl-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57092086
N-[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 70221337
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57117637
3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57235788
[(4R,4aR,7R,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70221334
[(4R,4aR,7S,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(3-phenylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57235848

Frequently Asked Questions

What is the IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?
The IUPAC name of [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate (CID 57268378) is [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate.
What is the SMILES notation for [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?
The canonical SMILES for [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate is CC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5.
What is the InChIKey of [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?
The InChIKey is YCERXSYFIDXUBV-BLIWUEBDSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-19(33)36-27-16-22(27)17-32-14-13-30-23-11-12-24(31(2)38(34,35)18-20-7-4-3-5-8-20)29(30)37-26-10-6-9-21(28(26)30)15-25(23)32/h3-10,22-25,27,29H,11-18H2,1-2H3/t22?,23-,24-,25+,27?,29-,30-/m0/s1.
What are the key properties of [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate?
[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate has a molecular weight of 536.69 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate is sourced from PubChem (CID 57268378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).