(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

C41H50N4O3S — CID 118949639

IUPAC(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C22H26N2O2S.C19H24N2O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,13,15,17H,1,3,5,7-12H2/t19-;15-,17-/m11/s1
InChIKeyQMAFUIRATQYXBR-PLJYOBQISA-N
MW678.94 g/mol
LogP6.48
Rot. Bonds7

About (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole

(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (PubChem CID 118949639) has the molecular formula C41H50N4O3S and a molecular weight of 678.94 g/mol. Its IUPAC name is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.

Molecular Properties

Compound Name(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
PubChem CID118949639
Molecular FormulaC41H50N4O3S
Molecular Weight678.94 g/mol
Exact Mass678.36
IUPAC Name(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole
SMILESCN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C22H26N2O2S.C19H24N2O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,13,15,17H,1,3,5,7-12H2/t19-;15-,17-/m11/s1
InChIKeyQMAFUIRATQYXBR-PLJYOBQISA-N
XLogP6.48
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole with MolForge

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Related Compounds

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US9765056, Example 199
CID 121362803
Benzamide, N-(2-(3,4,6,7,12,12a-hexahydropyrazino(1',2':1,6)pyrido(3,4-b)indol-2(1H)-yl)ethyl)-4-(methylsulfonyl)-
CID 51632
Ergoline-8-beta-propionamide, N-benzyl-6-methyl-alpha-(methylsulfonyl)-
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(2R,5R)-5-(4-aminobutyl)-2-(1H-indol-3-ylmethyl)-7-(naphthalen-1-ylmethyl)-5,8-dihydro-4H-1,4,7-benzothiadiazecine-3,6-dione
CID 12110866
N-[[3-methyl-7-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
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N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-thiophen-3-ylpyrrolo[1,2-a]quinoline-2-carboxamide
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N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide
CID 164607222
(4aR*,7aS*)-1-(cyclopropylmethyl)-4-(1H-indol-5-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
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(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)(1H-indol-5-yl)methanone
CID 76148434
N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]-4-methylsulfonylbenzamide
CID 76311178
N-piperidin-4-yl-1-pyridin-3-ylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The IUPAC name of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole (CID 118949639) is (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole.
What is the SMILES notation for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The canonical SMILES for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
The InChIKey is QMAFUIRATQYXBR-PLJYOBQISA-N. The full InChI is InChI=1S/C22H26N2O2S.C19H24N2O/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;2,4,6,13,15,17H,1,3,5,7-12H2/t19-;15-,17-/m11/s1.
What are the key properties of (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole?
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole has a molecular weight of 678.94 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;5-[2-(benzenesulfonyl)ethyl]-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-1H-indole is sourced from PubChem (CID 118949639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).