2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

C32H18N8O4 — CID 23399512

IUPAC2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1c(-c2nc3cccnc3o2)c(-c2nc3cccnc3o2)c(C)c(-c2nc3cccnc3o2)c1-c1nc2cccnc2o1
InChIInChI=1S/C32H18N8O4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3
InChIKeyBQCRTEXBMPMLSB-UHFFFAOYSA-N
MW578.55 g/mol
LogP7.12
Rot. Bonds4

About 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine

2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 23399512) has the molecular formula C32H18N8O4 and a molecular weight of 578.55 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID23399512
Molecular FormulaC32H18N8O4
Molecular Weight578.55 g/mol
Exact Mass578.15
IUPAC Name2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCc1c(-c2nc3cccnc3o2)c(-c2nc3cccnc3o2)c(C)c(-c2nc3cccnc3o2)c1-c1nc2cccnc2o1
InChIInChI=1S/C32H18N8O4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3
InChIKeyBQCRTEXBMPMLSB-UHFFFAOYSA-N
XLogP7.12
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine (CID 23399512) is 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is Cc1c(-c2nc3cccnc3o2)c(-c2nc3cccnc3o2)c(C)c(-c2nc3cccnc3o2)c1-c1nc2cccnc2o1.
What is the InChIKey of 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is BQCRTEXBMPMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N8O4/c1-15-21(29-37-17-7-3-11-33-25(17)41-29)23(31-39-19-9-5-13-35-27(19)43-31)16(2)24(32-40-20-10-6-14-36-28(20)44-32)22(15)30-38-18-8-4-12-34-26(18)42-30/h3-14H,1-2H3.
What are the key properties of 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine?
2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 578.55 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3,4,6-tris([1,3]oxazolo[5,4-b]pyridin-2-yl)phenyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 23399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).