(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C24H29N3O3S — CID 138717910

IUPAC(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc([C@H]2c3ccccc3CCN2C(=O)N[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C24H29N3O3S/c1-31(29,30)20-8-6-19(7-9-20)23-21-5-3-2-4-17(21)12-15-27(23)24(28)25-22-16-26-13-10-18(22)11-14-26/h2-9,18,22-23H,10-16H2,1H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyGWXLZKASNLQQQM-PKTZIBPZSA-N
MW439.58 g/mol
LogP2.84
Rot. Bonds3

About (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138717910) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138717910
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)c1ccc([C@H]2c3ccccc3CCN2C(=O)N[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C24H29N3O3S/c1-31(29,30)20-8-6-19(7-9-20)23-21-5-3-2-4-17(21)12-15-27(23)24(28)25-22-16-26-13-10-18(22)11-14-26/h2-9,18,22-23H,10-16H2,1H3,(H,25,28)/t22-,23+/m1/s1
InChIKeyGWXLZKASNLQQQM-PKTZIBPZSA-N
XLogP2.84
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-6-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391704
(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 161484220
(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 155390448
methyl (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 155741802
(1R)-2-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-fluorophenyl)-6-N-methyl-3,4-dihydro-1H-isoquinoline-2,6-dicarboxamide
CID 155397502
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717990
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-(4-fluorophenyl)-7-methylsulfonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167686591
(1S)-1-(4-fluorophenyl)-N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;(1S)-1-(4-fluorophenyl)-N-[(8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167692566

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138717910) is (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CS(=O)(=O)c1ccc([C@H]2c3ccccc3CCN2C(=O)N[C@@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GWXLZKASNLQQQM-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-31(29,30)20-8-6-19(7-9-20)23-21-5-3-2-4-17(21)12-15-27(23)24(28)25-22-16-26-13-10-18(22)11-14-26/h2-9,18,22-23H,10-16H2,1H3,(H,25,28)/t22-,23+/m1/s1.
What are the key properties of (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138717910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).