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

C24H28N2O4 — CID 59079757

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OC(COCc1ccccc1)CO2
InChIInChI=1S/C24H28N2O4/c27-24(25-21-13-26-10-8-18(21)9-11-26)19-6-7-22-23(12-19)30-20(16-29-22)15-28-14-17-4-2-1-3-5-17/h1-7,12,18,20-21H,8-11,13-16H2,(H,25,27)/t20?,21-/m0/s1
InChIKeyMVCXTNNTWGUHCF-LBAQZLPGSA-N
MW408.50 g/mol
LogP2.87
Rot. Bonds6

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 59079757) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID59079757
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OC(COCc1ccccc1)CO2
InChIInChI=1S/C24H28N2O4/c27-24(25-21-13-26-10-8-18(21)9-11-26)19-6-7-22-23(12-19)30-20(16-29-22)15-28-14-17-4-2-1-3-5-17/h1-7,12,18,20-21H,8-11,13-16H2,(H,25,27)/t20?,21-/m0/s1
InChIKeyMVCXTNNTWGUHCF-LBAQZLPGSA-N
XLogP2.87
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 59079757) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)OC(COCc1ccccc1)CO2.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is MVCXTNNTWGUHCF-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-24(25-21-13-26-10-8-18(21)9-11-26)19-6-7-22-23(12-19)30-20(16-29-22)15-28-14-17-4-2-1-3-5-17/h1-7,12,18,20-21H,8-11,13-16H2,(H,25,27)/t20?,21-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(phenylmethoxymethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 59079757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).