(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C24H27ClN2O4 — CID 10151424

IUPAC(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)O[C@H](COCc1ccc(Cl)cc1)CO2
InChIInChI=1S/C24H27ClN2O4/c25-19-4-1-16(2-5-19)13-29-14-20-15-30-22-6-3-18(11-23(22)31-20)24(28)26-21-12-27-9-7-17(21)8-10-27/h1-6,11,17,20-21H,7-10,12-15H2,(H,26,28)/t20-,21+/m1/s1
InChIKeyYWLUPQHGAWJBET-RTWAWAEBSA-N
MW442.94 g/mol
LogP3.52
Rot. Bonds6

About (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10151424) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10151424
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)O[C@H](COCc1ccc(Cl)cc1)CO2
InChIInChI=1S/C24H27ClN2O4/c25-19-4-1-16(2-5-19)13-29-14-20-15-30-22-6-3-18(11-23(22)31-20)24(28)26-21-12-27-9-7-17(21)8-10-27/h1-6,11,17,20-21H,7-10,12-15H2,(H,26,28)/t20-,21+/m1/s1
InChIKeyYWLUPQHGAWJBET-RTWAWAEBSA-N
XLogP3.52
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10151424) is (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)O[C@H](COCc1ccc(Cl)cc1)CO2.
What is the InChIKey of (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is YWLUPQHGAWJBET-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c25-19-4-1-16(2-5-19)13-29-14-20-15-30-22-6-3-18(11-23(22)31-20)24(28)26-21-12-27-9-7-17(21)8-10-27/h1-6,11,17,20-21H,7-10,12-15H2,(H,26,28)/t20-,21+/m1/s1.
What are the key properties of (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
(3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 442.94 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10151424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).