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

C25H30N2O4 — CID 10310046

IUPAC(2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(COC[C@@H]2COc3cc(C(=O)N[C@H]4CN5CCC4CC5)ccc3O2)cc1
InChIInChI=1S/C25H30N2O4/c1-17-2-4-18(5-3-17)14-29-15-21-16-30-24-12-20(6-7-23(24)31-21)25(28)26-22-13-27-10-8-19(22)9-11-27/h2-7,12,19,21-22H,8-11,13-16H2,1H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyGLSBICBFOVGNFA-YADHBBJMSA-N
MW422.53 g/mol
LogP3.18
Rot. Bonds6

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

(2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 10310046) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID10310046
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc(COC[C@@H]2COc3cc(C(=O)N[C@H]4CN5CCC4CC5)ccc3O2)cc1
InChIInChI=1S/C25H30N2O4/c1-17-2-4-18(5-3-17)14-29-15-21-16-30-24-12-20(6-7-23(24)31-21)25(28)26-22-13-27-10-8-19(22)9-11-27/h2-7,12,19,21-22H,8-11,13-16H2,1H3,(H,26,28)/t21-,22+/m1/s1
InChIKeyGLSBICBFOVGNFA-YADHBBJMSA-N
XLogP3.18
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 10310046) is (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc(COC[C@@H]2COc3cc(C(=O)N[C@H]4CN5CCC4CC5)ccc3O2)cc1.
What is the InChIKey of (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GLSBICBFOVGNFA-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17-2-4-18(5-3-17)14-29-15-21-16-30-24-12-20(6-7-23(24)31-21)25(28)26-22-13-27-10-8-19(22)9-11-27/h2-7,12,19,21-22H,8-11,13-16H2,1H3,(H,26,28)/t21-,22+/m1/s1.
What are the key properties of (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
(2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-[(4-methylphenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 10310046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).