N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride

C22H28ClN3O4S — CID 70094143

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
SMILESCC1(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(S(C)(=O)=O)cc2-n2cccc21.Cl
InChIInChI=1S/C22H27N3O4S.ClH/c1-22(2)19-5-4-8-25(19)18-12-15(30(3,27)28)11-16(20(18)29-22)21(26)23-17-13-24-9-6-14(17)7-10-24;/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,23,26);1H
InChIKeyGTVZGYMLNWJSLQ-UHFFFAOYSA-N
MW466.00 g/mol
LogP2.75
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride (PubChem CID 70094143) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
PubChem CID70094143
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
SMILESCC1(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(S(C)(=O)=O)cc2-n2cccc21.Cl
InChIInChI=1S/C22H27N3O4S.ClH/c1-22(2)19-5-4-8-25(19)18-12-15(30(3,27)28)11-16(20(18)29-22)21(26)23-17-13-24-9-6-14(17)7-10-24;/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,23,26);1H
InChIKeyGTVZGYMLNWJSLQ-UHFFFAOYSA-N
XLogP2.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloro-4H-pyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride
CID 70094640
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromo-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide;hydrochloride
CID 19780183
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxamide
CID 10642500
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-2,2-dimethyl-3,4-dihydrochromene-8-carboxamide
CID 19418971
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CID 10404685
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CID 10662048
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CID 91948829
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
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CID 107988022
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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride (CID 70094143) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride is CC1(C)Oc2c(C(=O)NC3CN4CCC3CC4)cc(S(C)(=O)=O)cc2-n2cccc21.Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride?
The InChIKey is GTVZGYMLNWJSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S.ClH/c1-22(2)19-5-4-8-25(19)18-12-15(30(3,27)28)11-16(20(18)29-22)21(26)23-17-13-24-9-6-14(17)7-10-24;/h4-5,8,11-12,14,17H,6-7,9-10,13H2,1-3H3,(H,23,26);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride has a molecular weight of 466.00 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,4-dimethyl-8-methylsulfonylpyrrolo[2,1-c][1,4]benzoxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 70094143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).