3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one

About 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one

3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one (PubChem CID 67139526) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name	3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one
PubChem CID	67139526
Molecular Formula	C26H30N4O4
Molecular Weight	462.55 g/mol
Exact Mass	462.23
IUPAC Name	3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one
SMILES	[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCOC2=O)c(OC)c(C(C)(C)C)c1
InChI	InChI=1S/C26H30N4O4/c1-26(2,3)18-11-17(12-20(23(18)33-4)30-9-10-34-25(30)32)21(31)14-29-13-16-7-8-19(15-5-6-15)28-22(16)24(29)27/h7-8,11-12,15,27H,5-6,9-10,13-14H2,1-4H3/b27-24-
InChIKey	RWSFEFYGZALFKK-PNHLSOANSA-N
XLogP	4.25
TPSA	95.82 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one (CID 67139526) is 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCOC2=O)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one?

The InChIKey is RWSFEFYGZALFKK-PNHLSOANSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(2,3)18-11-17(12-20(23(18)33-4)30-9-10-34-25(30)32)21(31)14-29-13-16-7-8-19(15-5-6-15)28-22(16)24(29)27/h7-8,11-12,15,27H,5-6,9-10,13-14H2,1-4H3/b27-24-.

What are the key properties of 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one?

3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one has a molecular weight of 462.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67139526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).