[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

C21H21N3O4 — CID 170506103

IUPAC[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCOC(c1ccccc1)c1nc2c(o1)CCN(C(=O)c1cc(CO)ccn1)C2
InChIInChI=1S/C21H21N3O4/c1-27-19(15-5-3-2-4-6-15)20-23-17-12-24(10-8-18(17)28-20)21(26)16-11-14(13-25)7-9-22-16/h2-7,9,11,19,25H,8,10,12-13H2,1H3
InChIKeyNTZQDSWJKJLWBQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.50
Rot. Bonds5

About [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone

[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170506103) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
PubChem CID170506103
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
SMILESCOC(c1ccccc1)c1nc2c(o1)CCN(C(=O)c1cc(CO)ccn1)C2
InChIInChI=1S/C21H21N3O4/c1-27-19(15-5-3-2-4-6-15)20-23-17-12-24(10-8-18(17)28-20)21(26)16-11-14(13-25)7-9-22-16/h2-7,9,11,19,25H,8,10,12-13H2,1H3
InChIKeyNTZQDSWJKJLWBQ-UHFFFAOYSA-N
XLogP2.50
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-pyridazin-3-ylmethanone
CID 169414930
imidazo[1,2-a]pyrimidin-2-yl-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506007
2-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 170505516
(6-amino-3-pyridinyl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 171385718
[4-(hydroxymethyl)oxan-4-yl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170506982
(1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170502863
[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 169418372
[4-(hydroxymethyl)-2-pyridinyl]-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170507140
1-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 170504803
(2-methyl-4-phenyl-3-pyridinyl)-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169419354
(2-amino-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-pyridin-2-ylmethanone
CID 115273392
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-[4-(hydroxymethyl)phenyl]methanone
CID 171907629

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (CID 170506103) is [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is COC(c1ccccc1)c1nc2c(o1)CCN(C(=O)c1cc(CO)ccn1)C2.
What is the InChIKey of [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is NTZQDSWJKJLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-27-19(15-5-3-2-4-6-15)20-23-17-12-24(10-8-18(17)28-20)21(26)16-11-14(13-25)7-9-22-16/h2-7,9,11,19,25H,8,10,12-13H2,1H3.
What are the key properties of [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?
[4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-pyridinyl]-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170506103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).