benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H24N2O4 — CID 171941950

IUPACbenzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cccc2cnccc12)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24(23-8-4-7-18-13-26-10-9-22(18)23)19-11-20-15-30-16-21(12-19)27(20)25(29)31-14-17-5-2-1-3-6-17/h1-10,13,19-21H,11-12,14-16H2
InChIKeyNKHILKVJQARPDD-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.23
Rot. Bonds4

About benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941950) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941950
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Namebenzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cccc2cnccc12)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O4/c28-24(23-8-4-7-18-13-26-10-9-22(18)23)19-11-20-15-30-16-21(12-19)27(20)25(29)31-14-17-5-2-1-3-6-17/h1-10,13,19-21H,11-12,14-16H2
InChIKeyNKHILKVJQARPDD-UHFFFAOYSA-N
XLogP4.23
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937501
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-(3-fluoro-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944847
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(1,2-oxazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938742
benzyl 7-(2-quinolin-8-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948633
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
tert-butyl 7-(isoquinoline-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941900
benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940545
benzyl 7-(2-pyridin-2-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945187
benzyl 7-(6-cyanopyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944140

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941950) is benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cccc2cnccc12)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NKHILKVJQARPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c28-24(23-8-4-7-18-13-26-10-9-22(18)23)19-11-20-15-30-16-21(12-19)27(20)25(29)31-14-17-5-2-1-3-6-17/h1-10,13,19-21H,11-12,14-16H2.
What are the key properties of benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(isoquinoline-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).