2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole

C21H18N4O3 — CID 118905390

IUPAC2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole
SMILESCOc1ccc(COc2ccc3oc(N4Cc5cccnc5C4)nc3c2)nc1
InChIInChI=1S/C21H18N4O3/c1-26-17-5-4-15(23-10-17)13-27-16-6-7-20-18(9-16)24-21(28-20)25-11-14-3-2-8-22-19(14)12-25/h2-10H,11-13H2,1H3
InChIKeyUKTFEFCFYKOPAL-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.73
Rot. Bonds5

About 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole

2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole (PubChem CID 118905390) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole
PubChem CID118905390
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole
SMILESCOc1ccc(COc2ccc3oc(N4Cc5cccnc5C4)nc3c2)nc1
InChIInChI=1S/C21H18N4O3/c1-26-17-5-4-15(23-10-17)13-27-16-6-7-20-18(9-16)24-21(28-20)25-11-14-3-2-8-22-19(14)12-25/h2-10H,11-13H2,1H3
InChIKeyUKTFEFCFYKOPAL-UHFFFAOYSA-N
XLogP3.73
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole?
The IUPAC name of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole (CID 118905390) is 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole.
What is the SMILES notation for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole?
The canonical SMILES for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole is COc1ccc(COc2ccc3oc(N4Cc5cccnc5C4)nc3c2)nc1.
What is the InChIKey of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole?
The InChIKey is UKTFEFCFYKOPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-26-17-5-4-15(23-10-17)13-27-16-6-7-20-18(9-16)24-21(28-20)25-11-14-3-2-8-22-19(14)12-25/h2-10H,11-13H2,1H3.
What are the key properties of 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole?
2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole has a molecular weight of 374.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-5-[(5-methoxy-2-pyridinyl)methoxy]-1,3-benzoxazole is sourced from PubChem (CID 118905390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).