[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

C23H27N3O4 — CID 172811423

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOc1cc(-c2ccc3c(c2)OCCC3NC(=O)O[C@@H]2CN3CCC2CC3)ccn1
InChIInChI=1S/C23H27N3O4/c1-28-22-13-17(4-8-24-22)16-2-3-18-19(7-11-29-20(18)12-16)25-23(27)30-21-14-26-9-5-15(21)6-10-26/h2-4,8,12-13,15,19,21H,5-7,9-11,14H2,1H3,(H,25,27)/t19?,21-/m1/s1
InChIKeySFNFWQPBFCIZHW-VGAJERRHSA-N
MW409.49 g/mol
LogP3.40
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 172811423) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID172811423
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESCOc1cc(-c2ccc3c(c2)OCCC3NC(=O)O[C@@H]2CN3CCC2CC3)ccn1
InChIInChI=1S/C23H27N3O4/c1-28-22-13-17(4-8-24-22)16-2-3-18-19(7-11-29-20(18)12-16)25-23(27)30-21-14-26-9-5-15(21)6-10-26/h2-4,8,12-13,15,19,21H,5-7,9-11,14H2,1H3,(H,25,27)/t19?,21-/m1/s1
InChIKeySFNFWQPBFCIZHW-VGAJERRHSA-N
XLogP3.40
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate 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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 172811423) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is COc1cc(-c2ccc3c(c2)OCCC3NC(=O)O[C@@H]2CN3CCC2CC3)ccn1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is SFNFWQPBFCIZHW-VGAJERRHSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-28-22-13-17(4-8-24-22)16-2-3-18-19(7-11-29-20(18)12-16)25-23(27)30-21-14-26-9-5-15(21)6-10-26/h2-4,8,12-13,15,19,21H,5-7,9-11,14H2,1H3,(H,25,27)/t19?,21-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 172811423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).