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

C23H27N3O3 — CID 170502863

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

(1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone (PubChem CID 170502863) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

• Compound Name: (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
• PubChem CID: 170502863
• Molecular Formula: C23H27N3O3
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.21
• IUPAC Name: (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
• SMILES: COC(c1ccccc1)c1nc2c(o1)CCN(C(=O)c1ccn(C(C)(C)C)c1)C2
• InChI: InChI=1S/C23H27N3O3/c1-23(2,3)26-13-10-17(14-26)22(27)25-12-11-19-18(15-25)24-21(29-19)20(28-4)16-8-6-5-7-9-16/h5-10,13-14,20H,11-12,15H2,1-4H3
• InChIKey: XUYUYFXPIPWKRZ-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 60.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?

The IUPAC name of (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) is (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone.

What is the SMILES notation for (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?

The canonical SMILES for (1-tert-butylpyrrol-3-yl)-[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)c1ccn(C(C)(C)C)c1)C2.

What is the InChIKey of (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?

The InChIKey is XUYUYFXPIPWKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-23(2,3)26-13-10-17(14-26)22(27)25-12-11-19-18(15-25)24-21(29-19)20(28-4)16-8-6-5-7-9-16/h5-10,13-14,20H,11-12,15H2,1-4H3.

What are the key properties of (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone?

(1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tert-butylpyrrol-3-yl)-[2-[methoxy(phenyl)methyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 170502863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).