N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C28H24N4O4 — CID 71555057

IUPACN-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C28H24N4O4/c1-17-11-20(16-29-14-17)22-13-21(25-26(32-36-28(25)31-22)19-7-5-4-6-8-19)27(33)30-15-18-9-10-23(34-2)24(12-18)35-3/h4-14,16H,15H2,1-3H3,(H,30,33)
InChIKeyVJSSPVVNPLDNEH-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.21
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 71555057) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID71555057
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)cc1OC
InChIInChI=1S/C28H24N4O4/c1-17-11-20(16-29-14-17)22-13-21(25-26(32-36-28(25)31-22)19-7-5-4-6-8-19)27(33)30-15-18-9-10-23(34-2)24(12-18)35-3/h4-14,16H,15H2,1-3H3,(H,30,33)
InChIKeyVJSSPVVNPLDNEH-UHFFFAOYSA-N
XLogP5.21
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 71555057) is N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is VJSSPVVNPLDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-17-11-20(16-29-14-17)22-13-21(25-26(32-36-28(25)31-22)19-7-5-4-6-8-19)27(33)30-15-18-9-10-23(34-2)24(12-18)35-3/h4-14,16H,15H2,1-3H3,(H,30,33).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-6-(5-methyl-3-pyridinyl)-3-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 71555057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).