N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide

C18H29N3O2S — CID 13217518

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCN(C)CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C18H29N3O2S/c1-19(2)12-13-24(22,23)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)14-16/h4-7,16,18H,8-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyNVMIAKQTPDAIMA-AEFFLSMTSA-N
MW351.52 g/mol
LogP1.57
Rot. Bonds5

About N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide (PubChem CID 13217518) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide
PubChem CID13217518
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide
SMILESCN(C)CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C18H29N3O2S/c1-19(2)12-13-24(22,23)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)14-16/h4-7,16,18H,8-14H2,1-3H3/t16-,18+/m1/s1
InChIKeyNVMIAKQTPDAIMA-AEFFLSMTSA-N
XLogP1.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide with MolForge

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Related Compounds

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(8aR,12aS,13aS)-12-(2-methylpropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
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(8aR,12aS,13aS)-3-methyl-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
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N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylmethanesulfonamide
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(8aR,12aS,13aS)-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307672
(8aR,12aS,13aS)-12-butylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
CID 14307678
(8aR,12aS,13aS)-12-ethylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
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(8aR,12aS,13aS)-12-(benzenesulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
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Frequently Asked Questions

What is the IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide (CID 13217518) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide is CN(C)CCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
The InChIKey is NVMIAKQTPDAIMA-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-19(2)12-13-24(22,23)20(3)16-9-11-21-10-8-15-6-4-5-7-17(15)18(21)14-16/h4-7,16,18H,8-14H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide has a molecular weight of 351.52 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-2-(dimethylamino)-N-methylethanesulfonamide is sourced from PubChem (CID 13217518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).