[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

C33H42N2O5S — CID 57321689

IUPAC[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
SMILESCC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(CC(C)C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C33H42N2O5S/c1-21(2)18-35(41(37,38)20-23-8-5-4-6-9-23)27-13-12-26-28-16-24-10-7-11-29-31(24)33(26,32(27)40-29)14-15-34(28)19-25-17-30(25)39-22(3)36/h4-11,21,25-28,30,32H,12-20H2,1-3H3/t25?,26-,27-,28+,30?,32-,33-/m0/s1
InChIKeyMMNRRGZINGBDPO-BCXWHZOLSA-N
MW578.78 g/mol
LogP4.53
Rot. Bonds9

About [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

[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 (PubChem CID 57321689) has the molecular formula C33H42N2O5S and a molecular weight of 578.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID57321689
Molecular FormulaC33H42N2O5S
Molecular Weight578.78 g/mol
Exact Mass578.28
IUPAC Name[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
SMILESCC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(CC(C)C)S(=O)(=O)Cc2ccccc2)CC[C@H]3[C@H]1C5
InChIInChI=1S/C33H42N2O5S/c1-21(2)18-35(41(37,38)20-23-8-5-4-6-9-23)27-13-12-26-28-16-24-10-7-11-29-31(24)33(26,32(27)40-29)14-15-34(28)19-25-17-30(25)39-22(3)36/h4-11,21,25-28,30,32H,12-20H2,1-3H3/t25?,26-,27-,28+,30?,32-,33-/m0/s1
InChIKeyMMNRRGZINGBDPO-BCXWHZOLSA-N
XLogP4.53
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.78
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

[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
[(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,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)-7-[benzylsulfonyl(2-methylpropyl)amino]-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70220948
[2-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-7-[3-(3-methylphenyl)prop-2-enoyl-(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 57153410
N-[(4R,4aS,12bS)-4a-hydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 70220640
(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,4aR,7R,7aR,12bS)-3-[(2-hydroxycyclopropyl)methyl]-7-[6-phenylhexyl(propan-2-yl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 57306853
[2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57322971
[2-[(4R,4aR,7R,7aR,12bS)-7-[2-methylpropyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57155273
[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
[(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(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(=O)OC1CC1CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(CC(C)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(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?
The InChIKey is MMNRRGZINGBDPO-BCXWHZOLSA-N. The full InChI is InChI=1S/C33H42N2O5S/c1-21(2)18-35(41(37,38)20-23-8-5-4-6-9-23)27-13-12-26-28-16-24-10-7-11-29-31(24)33(26,32(27)40-29)14-15-34(28)19-25-17-30(25)39-22(3)36/h4-11,21,25-28,30,32H,12-20H2,1-3H3/t25?,26-,27-,28+,30?,32-,33-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 578.78 g/mol, XLogP of 4.53, 9 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(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 is sourced from PubChem (CID 57321689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).