3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

C25H29N3O3S — CID 11775314

IUPAC3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2cnc4ccccc4c2)C3)c1
InChIInChI=1S/C25H29N3O3S/c1-26-32(29,30)23-8-5-7-20(13-23)25(31-2)21-10-11-22(25)17-28(16-21)15-18-12-19-6-3-4-9-24(19)27-14-18/h3-9,12-14,21-22,26H,10-11,15-17H2,1-2H3
InChIKeyRZGIMMNTUSGMBN-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.53
Rot. Bonds6

About 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide

3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (PubChem CID 11775314) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
PubChem CID11775314
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2cnc4ccccc4c2)C3)c1
InChIInChI=1S/C25H29N3O3S/c1-26-32(29,30)23-8-5-7-20(13-23)25(31-2)21-10-11-22(25)17-28(16-21)15-18-12-19-6-3-4-9-24(19)27-14-18/h3-9,12-14,21-22,26H,10-11,15-17H2,1-2H3
InChIKeyRZGIMMNTUSGMBN-UHFFFAOYSA-N
XLogP3.53
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide (CID 11775314) is 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(C2(OC)C3CCC2CN(Cc2cnc4ccccc4c2)C3)c1.
What is the InChIKey of 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
The InChIKey is RZGIMMNTUSGMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-26-32(29,30)23-8-5-7-20(13-23)25(31-2)21-10-11-22(25)17-28(16-21)15-18-12-19-6-3-4-9-24(19)27-14-18/h3-9,12-14,21-22,26H,10-11,15-17H2,1-2H3.
What are the key properties of 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide?
3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide has a molecular weight of 451.59 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-3-(quinolin-3-ylmethyl)-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11775314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).