[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate

C47H54N6O6 — CID 163869317

IUPAC[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate
SMILESCC(C)(CCc1ccc2c(n1)O[C@@H](c1ccc(CN3C[C@@H]4CC[C@H]3CN4)cc1)CO2)OC(=O)N1C[C@@H]2CC3[C@H](CN2Cc2ccc([C@H]4COc5cccnc5O4)cc2)[C@H]31
InChIInChI=1S/C47H54N6O6/c1-47(2,18-17-33-14-16-40-45(50-33)58-42(28-56-40)32-11-5-29(6-12-32)22-51-24-34-13-15-35(51)21-49-34)59-46(54)53-25-36-20-37-38(43(37)53)26-52(36)23-30-7-9-31(10-8-30)41-27-55-39-4-3-19-48-44(39)57-41/h3-12,14,16,19,34-38,41-43,49H,13,15,17-18,20-28H2,1-2H3/t34-,35-,36-,37?,38-,41+,42+,43-/m0/s1
InChIKeyPJKBXJXENZRFJP-WRFSMNITSA-N
MW798.98 g/mol
LogP6.49
Rot. Bonds10

About [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate

[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate (PubChem CID 163869317) has the molecular formula C47H54N6O6 and a molecular weight of 798.98 g/mol. Its IUPAC name is [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate.

Molecular Properties

Compound Name[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate
PubChem CID163869317
Molecular FormulaC47H54N6O6
Molecular Weight798.98 g/mol
Exact Mass798.41
IUPAC Name[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate
SMILESCC(C)(CCc1ccc2c(n1)O[C@@H](c1ccc(CN3C[C@@H]4CC[C@H]3CN4)cc1)CO2)OC(=O)N1C[C@@H]2CC3[C@H](CN2Cc2ccc([C@H]4COc5cccnc5O4)cc2)[C@H]31
InChIInChI=1S/C47H54N6O6/c1-47(2,18-17-33-14-16-40-45(50-33)58-42(28-56-40)32-11-5-29(6-12-32)22-51-24-34-13-15-35(51)21-49-34)59-46(54)53-25-36-20-37-38(43(37)53)26-52(36)23-30-7-9-31(10-8-30)41-27-55-39-4-3-19-48-44(39)57-41/h3-12,14,16,19,34-38,41-43,49H,13,15,17-18,20-28H2,1-2H3/t34-,35-,36-,37?,38-,41+,42+,43-/m0/s1
InChIKeyPJKBXJXENZRFJP-WRFSMNITSA-N
XLogP6.49
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate?
The IUPAC name of [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate (CID 163869317) is [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate.
What is the SMILES notation for [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate?
The canonical SMILES for [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate is CC(C)(CCc1ccc2c(n1)O[C@@H](c1ccc(CN3C[C@@H]4CC[C@H]3CN4)cc1)CO2)OC(=O)N1C[C@@H]2CC3[C@H](CN2Cc2ccc([C@H]4COc5cccnc5O4)cc2)[C@H]31.
What is the InChIKey of [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate?
The InChIKey is PJKBXJXENZRFJP-WRFSMNITSA-N. The full InChI is InChI=1S/C47H54N6O6/c1-47(2,18-17-33-14-16-40-45(50-33)58-42(28-56-40)32-11-5-29(6-12-32)22-51-24-34-13-15-35(51)21-49-34)59-46(54)53-25-36-20-37-38(43(37)53)26-52(36)23-30-7-9-31(10-8-30)41-27-55-39-4-3-19-48-44(39)57-41/h3-12,14,16,19,34-38,41-43,49H,13,15,17-18,20-28H2,1-2H3/t34-,35-,36-,37?,38-,41+,42+,43-/m0/s1.
What are the key properties of [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate?
[4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate has a molecular weight of 798.98 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[4-[[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl]-2-methylbutan-2-yl] (2S,5S,8R)-6-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-3,6-diazatricyclo[3.3.1.02,8]nonane-3-carboxylate is sourced from PubChem (CID 163869317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).