(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate

C21H18N4O6 — CID 59680281

IUPAC(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate
SMILESCOc1cc(OC(=O)Nc2cc(-c3nc4ncccc4o3)ccn2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O6/c1-27-15-10-13(11-16(28-2)18(15)29-3)30-21(26)24-17-9-12(6-8-22-17)20-25-19-14(31-20)5-4-7-23-19/h4-11H,1-3H3,(H,22,24,26)
InChIKeyKCCHPRCZCGIYBX-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.92
Rot. Bonds6

About (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate

(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate (PubChem CID 59680281) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate
PubChem CID59680281
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate
SMILESCOc1cc(OC(=O)Nc2cc(-c3nc4ncccc4o3)ccn2)cc(OC)c1OC
InChIInChI=1S/C21H18N4O6/c1-27-15-10-13(11-16(28-2)18(15)29-3)30-21(26)24-17-9-12(6-8-22-17)20-25-19-14(31-20)5-4-7-23-19/h4-11H,1-3H3,(H,22,24,26)
InChIKeyKCCHPRCZCGIYBX-UHFFFAOYSA-N
XLogP3.92
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate (CID 59680281) is (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate is COc1cc(OC(=O)Nc2cc(-c3nc4ncccc4o3)ccn2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate?
The InChIKey is KCCHPRCZCGIYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-27-15-10-13(11-16(28-2)18(15)29-3)30-21(26)24-17-9-12(6-8-22-17)20-25-19-14(31-20)5-4-7-23-19/h4-11H,1-3H3,(H,22,24,26).
What are the key properties of (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate?
(3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate has a molecular weight of 422.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 59680281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).