benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H26N2O4 — CID 171943099

IUPACbenzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc2cc(C(=O)C3CC4CCC(C3)N4C(=O)OCc3ccccc3)ccc2n1
InChIInChI=1S/C26H26N2O4/c1-31-24-12-8-18-13-19(7-11-23(18)27-24)25(29)20-14-21-9-10-22(15-20)28(21)26(30)32-16-17-5-3-2-4-6-17/h2-8,11-13,20-22H,9-10,14-16H2,1H3
InChIKeyTYCDZLFWAMILKS-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.01
Rot. Bonds5

About benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171943099) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171943099
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namebenzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc2cc(C(=O)C3CC4CCC(C3)N4C(=O)OCc3ccccc3)ccc2n1
InChIInChI=1S/C26H26N2O4/c1-31-24-12-8-18-13-19(7-11-23(18)27-24)25(29)20-14-21-9-10-22(15-20)28(21)26(30)32-16-17-5-3-2-4-6-17/h2-8,11-13,20-22H,9-10,14-16H2,1H3
InChIKeyTYCDZLFWAMILKS-UHFFFAOYSA-N
XLogP5.01
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-methoxyquinolin-6-yl)methanone
CID 171943100
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(3-methoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938189
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171943099) is benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc2cc(C(=O)C3CC4CCC(C3)N4C(=O)OCc3ccccc3)ccc2n1.
What is the InChIKey of benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is TYCDZLFWAMILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-24-12-8-18-13-19(7-11-23(18)27-24)25(29)20-14-21-9-10-22(15-20)28(21)26(30)32-16-17-5-3-2-4-6-17/h2-8,11-13,20-22H,9-10,14-16H2,1H3.
What are the key properties of benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-methoxyquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171943099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).