6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid

C28H29N3O5 — CID 71256851

IUPAC6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cn2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H29N3O5/c32-27(33)22-9-10-23(29-16-22)18-35-24-8-4-7-21(15-24)26(20-5-2-1-3-6-20)30-28(34)36-25-17-31-13-11-19(25)12-14-31/h1-10,15-16,19,25-26H,11-14,17-18H2,(H,30,34)(H,32,33)/t25-,26?/m0/s1
InChIKeyVDQBKCNCRUDARU-PMCHYTPCSA-N
MW487.56 g/mol
LogP4.27
Rot. Bonds8

About 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid

6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid (PubChem CID 71256851) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid
PubChem CID71256851
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid
SMILESO=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cn2)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C28H29N3O5/c32-27(33)22-9-10-23(29-16-22)18-35-24-8-4-7-21(15-24)26(20-5-2-1-3-6-20)30-28(34)36-25-17-31-13-11-19(25)12-14-31/h1-10,15-16,19,25-26H,11-14,17-18H2,(H,30,34)(H,32,33)/t25-,26?/m0/s1
InChIKeyVDQBKCNCRUDARU-PMCHYTPCSA-N
XLogP4.27
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid (CID 71256851) is 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)O)cn2)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid?
The InChIKey is VDQBKCNCRUDARU-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H29N3O5/c32-27(33)22-9-10-23(29-16-22)18-35-24-8-4-7-21(15-24)26(20-5-2-1-3-6-20)30-28(34)36-25-17-31-13-11-19(25)12-14-31/h1-10,15-16,19,25-26H,11-14,17-18H2,(H,30,34)(H,32,33)/t25-,26?/m0/s1.
What are the key properties of 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid?
6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid has a molecular weight of 487.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 71256851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).