N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

C25H34N4O4S — CID 58656156

IUPACN-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H](NC(=O)N4C5CCC4CC(O)C5)C3)cccc12
InChIInChI=1S/C25H34N4O4S/c1-27(2)23-9-3-8-22-21(23)7-4-10-24(22)34(32,33)28-13-5-6-17(16-28)26-25(31)29-18-11-12-19(29)15-20(30)14-18/h3-4,7-10,17-20,30H,5-6,11-16H2,1-2H3,(H,26,31)/t17-,18?,19?,20?/m0/s1
InChIKeyIAZJOHBAPBJMJI-FKUUAESASA-N
MW486.64 g/mol
LogP2.76
Rot. Bonds4

About N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide

N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 58656156) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID58656156
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H](NC(=O)N4C5CCC4CC(O)C5)C3)cccc12
InChIInChI=1S/C25H34N4O4S/c1-27(2)23-9-3-8-22-21(23)7-4-10-24(22)34(32,33)28-13-5-6-17(16-28)26-25(31)29-18-11-12-19(29)15-20(30)14-18/h3-4,7-10,17-20,30H,5-6,11-16H2,1-2H3,(H,26,31)/t17-,18?,19?,20?/m0/s1
InChIKeyIAZJOHBAPBJMJI-FKUUAESASA-N
XLogP2.76
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 58656156) is N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H](NC(=O)N4C5CCC4CC(O)C5)C3)cccc12.
What is the InChIKey of N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is IAZJOHBAPBJMJI-FKUUAESASA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-27(2)23-9-3-8-22-21(23)7-4-10-24(22)34(32,33)28-13-5-6-17(16-28)26-25(31)29-18-11-12-19(29)15-20(30)14-18/h3-4,7-10,17-20,30H,5-6,11-16H2,1-2H3,(H,26,31)/t17-,18?,19?,20?/m0/s1.
What are the key properties of N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide?
N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 486.64 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 58656156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).