N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide

C18H25N3O4S — CID 135115784

IUPACN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(C(=O)c1ccc(N(C)S(C)(=O)=O)cc1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C18H25N3O4S/c1-20(16-8-13-10-17(22)19-11-14(13)9-16)18(23)12-4-6-15(7-5-12)21(2)26(3,24)25/h4-7,13-14,16H,8-11H2,1-3H3,(H,19,22)/t13-,14+,16-/m1/s1
InChIKeyPPDRAVXGSWKEGN-IJEWVQPXSA-N
MW379.48 g/mol
LogP1.07
Rot. Bonds4

About N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide

N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 135115784) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
PubChem CID135115784
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(C(=O)c1ccc(N(C)S(C)(=O)=O)cc1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C18H25N3O4S/c1-20(16-8-13-10-17(22)19-11-14(13)9-16)18(23)12-4-6-15(7-5-12)21(2)26(3,24)25/h4-7,13-14,16H,8-11H2,1-3H3,(H,19,22)/t13-,14+,16-/m1/s1
InChIKeyPPDRAVXGSWKEGN-IJEWVQPXSA-N
XLogP1.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4aR,6R,7aR)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide
CID 134702333
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-4-fluoro-3-hydroxy-N-methylbenzamide
CID 135099417
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-6-oxo-1H-pyridine-2-carboxamide
CID 135100337
N-[5-[[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-methylcarbamoyl]-2-methylphenyl]oxane-4-carboxamide
CID 172661030
N-[(4aS,6S,7aS)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N,3,5-trimethyl-1H-pyrazole-4-carboxamide
CID 165418548
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2,2-diphenylacetamide
CID 135100334
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 135101331
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-5-chloro-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 135112274
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2-phenylmethoxybenzamide
CID 135113679
(4aS,6S,7aS)-6-[methyl-(5-methylsulfonyl-2-pyridinyl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
CID 163314129
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 135109820
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-methylacetamide
CID 135099867

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide (CID 135115784) is N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide is CN(C(=O)c1ccc(N(C)S(C)(=O)=O)cc1)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1.
What is the InChIKey of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is PPDRAVXGSWKEGN-IJEWVQPXSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-20(16-8-13-10-17(22)19-11-14(13)9-16)18(23)12-4-6-15(7-5-12)21(2)26(3,24)25/h4-7,13-14,16H,8-11H2,1-3H3,(H,19,22)/t13-,14+,16-/m1/s1.
What are the key properties of N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide?
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 379.48 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-N-methyl-4-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 135115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).