4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

C29H27N7O2 — CID 155296249

IUPAC4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5ccc(O)cc5)cn5ncnc45)cn2)C3)cn1
InChIInChI=1S/C29H27N7O2/c1-38-28-9-2-19(12-31-28)14-35-23-11-24(35)17-34(16-23)27-8-5-21(13-30-27)26-10-22(15-36-29(26)32-18-33-36)20-3-6-25(37)7-4-20/h2-10,12-13,15,18,23-24,37H,11,14,16-17H2,1H3
InChIKeyJTHZGTHNBAUQDG-UHFFFAOYSA-N
MW505.58 g/mol
LogP4.03
Rot. Bonds6

About 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol

4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (PubChem CID 155296249) has the molecular formula C29H27N7O2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.

Molecular Properties

Compound Name4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
PubChem CID155296249
Molecular FormulaC29H27N7O2
Molecular Weight505.58 g/mol
Exact Mass505.22
IUPAC Name4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5ccc(O)cc5)cn5ncnc45)cn2)C3)cn1
InChIInChI=1S/C29H27N7O2/c1-38-28-9-2-19(12-31-28)14-35-23-11-24(35)17-34(16-23)27-8-5-21(13-30-27)26-10-22(15-36-29(26)32-18-33-36)20-3-6-25(37)7-4-20/h2-10,12-13,15,18,23-24,37H,11,14,16-17H2,1H3
InChIKeyJTHZGTHNBAUQDG-UHFFFAOYSA-N
XLogP4.03
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The IUPAC name of 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol (CID 155296249) is 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol.
What is the SMILES notation for 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The canonical SMILES for 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(-c5ccc(O)cc5)cn5ncnc45)cn2)C3)cn1.
What is the InChIKey of 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
The InChIKey is JTHZGTHNBAUQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2/c1-38-28-9-2-19(12-31-28)14-35-23-11-24(35)17-34(16-23)27-8-5-21(13-30-27)26-10-22(15-36-29(26)32-18-33-36)20-3-6-25(37)7-4-20/h2-10,12-13,15,18,23-24,37H,11,14,16-17H2,1H3.
What are the key properties of 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol?
4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol has a molecular weight of 505.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenol is sourced from PubChem (CID 155296249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).