[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate

C28H36N2O4 — CID 156740465

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate
SMILESCCOc1c(C)cc(-c2ccc3c(c2)OCCC3(C)NC(=O)O[C@@H]2CN3CCC2CC3)cc1C
InChIInChI=1S/C28H36N2O4/c1-5-32-26-18(2)14-22(15-19(26)3)21-6-7-23-24(16-21)33-13-10-28(23,4)29-27(31)34-25-17-30-11-8-20(25)9-12-30/h6-7,14-16,20,25H,5,8-13,17H2,1-4H3,(H,29,31)/t25-,28?/m1/s1
InChIKeyZNHJMWOWVBEVFP-RXVAYIKUSA-N
MW464.61 g/mol
LogP5.19
Rot. Bonds5

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate (PubChem CID 156740465) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate
PubChem CID156740465
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate
SMILESCCOc1c(C)cc(-c2ccc3c(c2)OCCC3(C)NC(=O)O[C@@H]2CN3CCC2CC3)cc1C
InChIInChI=1S/C28H36N2O4/c1-5-32-26-18(2)14-22(15-19(26)3)21-6-7-23-24(16-21)33-13-10-28(23,4)29-27(31)34-25-17-30-11-8-20(25)9-12-30/h6-7,14-16,20,25H,5,8-13,17H2,1-4H3,(H,29,31)/t25-,28?/m1/s1
InChIKeyZNHJMWOWVBEVFP-RXVAYIKUSA-N
XLogP5.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate (CID 156740465) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate is CCOc1c(C)cc(-c2ccc3c(c2)OCCC3(C)NC(=O)O[C@@H]2CN3CCC2CC3)cc1C.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate?
The InChIKey is ZNHJMWOWVBEVFP-RXVAYIKUSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-5-32-26-18(2)14-22(15-19(26)3)21-6-7-23-24(16-21)33-13-10-28(23,4)29-27(31)34-25-17-30-11-8-20(25)9-12-30/h6-7,14-16,20,25H,5,8-13,17H2,1-4H3,(H,29,31)/t25-,28?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxy-3,5-dimethylphenyl)-4-methyl-2,3-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).