3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide

C26H33BrN4O4 — CID 69460836

IUPAC3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
SMILESBr.[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC(=O)O
InChIInChI=1S/C26H32N4O4.BrH/c1-5-18-7-6-16-14-30(25(27)23(16)28-18)15-21(31)17-12-19(26(2,3)4)24-20(13-17)29(10-11-34-24)9-8-22(32)33;/h6-7,12-13,27H,5,8-11,14-15H2,1-4H3,(H,32,33);1H/b27-25+;
InChIKeyLDNQIUKCAKQIAR-RWWUOWAYSA-N
MW545.48 g/mol
LogP4.22
Rot. Bonds7

About 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide

3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide (PubChem CID 69460836) has the molecular formula C26H33BrN4O4 and a molecular weight of 545.48 g/mol. Its IUPAC name is 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
PubChem CID69460836
Molecular FormulaC26H33BrN4O4
Molecular Weight545.48 g/mol
Exact Mass544.17
IUPAC Name3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide
SMILESBr.[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC(=O)O
InChIInChI=1S/C26H32N4O4.BrH/c1-5-18-7-6-16-14-30(25(27)23(16)28-18)15-21(31)17-12-19(26(2,3)4)24-20(13-17)29(10-11-34-24)9-8-22(32)33;/h6-7,12-13,27H,5,8-11,14-15H2,1-4H3,(H,32,33);1H/b27-25+;
InChIKeyLDNQIUKCAKQIAR-RWWUOWAYSA-N
XLogP4.22
TPSA106.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide?
The IUPAC name of 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide (CID 69460836) is 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide.
What is the SMILES notation for 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide?
The canonical SMILES for 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide is Br.[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC(=O)O.
What is the InChIKey of 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide?
The InChIKey is LDNQIUKCAKQIAR-RWWUOWAYSA-N. The full InChI is InChI=1S/C26H32N4O4.BrH/c1-5-18-7-6-16-14-30(25(27)23(16)28-18)15-21(31)17-12-19(26(2,3)4)24-20(13-17)29(10-11-34-24)9-8-22(32)33;/h6-7,12-13,27H,5,8-11,14-15H2,1-4H3,(H,32,33);1H/b27-25+;.
What are the key properties of 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide?
3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide has a molecular weight of 545.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-tert-butyl-6-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propanoic acid;hydrobromide is sourced from PubChem (CID 69460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).