8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one

C24H28N4O3 — CID 67139134

IUPAC8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILES[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2C
InChIInChI=1S/C24H28N4O3/c1-6-16-8-7-14-11-28(23(25)21(14)26-16)12-19(29)15-9-17(24(2,3)4)22-18(10-15)27(5)20(30)13-31-22/h7-10,25H,6,11-13H2,1-5H3/b25-23+
InChIKeyWXLLPCBTQNKGEJ-WJTDDFOZSA-N
MW420.51 g/mol
LogP3.32
Rot. Bonds4

About 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one

8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 67139134) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID67139134
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one
SMILES[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2C
InChIInChI=1S/C24H28N4O3/c1-6-16-8-7-14-11-28(23(25)21(14)26-16)12-19(29)15-9-17(24(2,3)4)22-18(10-15)27(5)20(30)13-31-22/h7-10,25H,6,11-13H2,1-5H3/b25-23+
InChIKeyWXLLPCBTQNKGEJ-WJTDDFOZSA-N
XLogP3.32
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 118467673
CID 118467673
CID 25101865
CID 25101865
CID 58909935
CID 58909935
CID 58909964
CID 58909964
CID 58909987
CID 58909987
CID 58910023
CID 58910023
CID 58910036
CID 58910036
CID 67136693
CID 67136693
CID 67136695
CID 67136695
CID 67136829
CID 67136829
CID 67136846
CID 67136846
CID 67136872
CID 67136872

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one (CID 67139134) is 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one is [H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)N2C.
What is the InChIKey of 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is WXLLPCBTQNKGEJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-6-16-8-7-14-11-28(23(25)21(14)26-16)12-19(29)15-9-17(24(2,3)4)22-18(10-15)27(5)20(30)13-31-22/h7-10,25H,6,11-13H2,1-5H3/b25-23+.
What are the key properties of 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one?
8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 420.51 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 67139134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).