1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

C24H24ClNO4 — CID 3070423

IUPAC1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC3CN4CCC3CC4)cccc2c1=O.Cl
InChIInChI=1S/C24H23NO4.ClH/c1-15-21(26)18-8-5-9-19(23(18)29-22(15)17-6-3-2-4-7-17)24(27)28-20-14-25-12-10-16(20)11-13-25;/h2-9,16,20H,10-14H2,1H3;1H
InChIKeyBYCSEPVPVJSDKS-UHFFFAOYSA-N
MW425.91 g/mol
LogP4.44
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (PubChem CID 3070423) has the molecular formula C24H24ClNO4 and a molecular weight of 425.91 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
PubChem CID3070423
Molecular FormulaC24H24ClNO4
Molecular Weight425.91 g/mol
Exact Mass425.14
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OC3CN4CCC3CC4)cccc2c1=O.Cl
InChIInChI=1S/C24H23NO4.ClH/c1-15-21(26)18-8-5-9-19(23(18)29-22(15)17-6-3-2-4-7-17)24(27)28-20-14-25-12-10-16(20)11-13-25;/h2-9,16,20H,10-14H2,1H3;1H
InChIKeyBYCSEPVPVJSDKS-UHFFFAOYSA-N
XLogP4.44
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride (CID 3070423) is 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is Cc1c(-c2ccccc2)oc2c(C(=O)OC3CN4CCC3CC4)cccc2c1=O.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
The InChIKey is BYCSEPVPVJSDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4.ClH/c1-15-21(26)18-8-5-9-19(23(18)29-22(15)17-6-3-2-4-7-17)24(27)28-20-14-25-12-10-16(20)11-13-25;/h2-9,16,20H,10-14H2,1H3;1H.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride has a molecular weight of 425.91 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride is sourced from PubChem (CID 3070423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).