2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride

C22H29Cl2N3O3 — CID 54769620

IUPAC2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride
SMILESCOc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC.Cl.Cl
InChIInChI=1S/C22H27N3O3.2ClH/c1-27-20-8-5-7-19(21(20)28-2)22(26)24-16-12-17-9-10-18(13-16)25(17)14-15-6-3-4-11-23-15;;/h3-8,11,16-18H,9-10,12-14H2,1-2H3,(H,24,26);2*1H/t16?,17-,18+;;
InChIKeyGIYIBQLWVJGDFS-BALQKLRMSA-N
MW454.40 g/mol
LogP3.87
Rot. Bonds6

About 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride

2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride (PubChem CID 54769620) has the molecular formula C22H29Cl2N3O3 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride
PubChem CID54769620
Molecular FormulaC22H29Cl2N3O3
Molecular Weight454.40 g/mol
Exact Mass453.16
IUPAC Name2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride
SMILESCOc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC.Cl.Cl
InChIInChI=1S/C22H27N3O3.2ClH/c1-27-20-8-5-7-19(21(20)28-2)22(26)24-16-12-17-9-10-18(13-16)25(17)14-15-6-3-4-11-23-15;;/h3-8,11,16-18H,9-10,12-14H2,1-2H3,(H,24,26);2*1H/t16?,17-,18+;;
InChIKeyGIYIBQLWVJGDFS-BALQKLRMSA-N
XLogP3.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxybenzamide;hydrochloride
CID 3059281
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
N-[8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]naphthalene-1-carboxamide
CID 45144915
N-[(1R,5R)-8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
CID 56679119
2,3-dimethoxy-N-[4-(methylamino)cyclohexyl]benzamide
CID 43653208
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
N-propyl-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 62740133
2-fluoro-N-[9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813977
N-[(1S,5R)-8-(2,3-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-fluorobenzamide
CID 91924414
2,3-dimethoxy-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 71810013
3-methoxy-2-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)benzamide
CID 18988176

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride?
The IUPAC name of 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride (CID 54769620) is 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride.
What is the SMILES notation for 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride?
The canonical SMILES for 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride is COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1OC.Cl.Cl.
What is the InChIKey of 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride?
The InChIKey is GIYIBQLWVJGDFS-BALQKLRMSA-N. The full InChI is InChI=1S/C22H27N3O3.2ClH/c1-27-20-8-5-7-19(21(20)28-2)22(26)24-16-12-17-9-10-18(13-16)25(17)14-15-6-3-4-11-23-15;;/h3-8,11,16-18H,9-10,12-14H2,1-2H3,(H,24,26);2*1H/t16?,17-,18+;;.
What are the key properties of 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride?
2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[(1S,5R)-8-(pyridin-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]benzamide;dihydrochloride is sourced from PubChem (CID 54769620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).