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

C26H35BrN4O2 — CID 67139034

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

1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (PubChem CID 67139034) has the molecular formula C26H35BrN4O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
• PubChem CID: 67139034
• Molecular Formula: C26H35BrN4O2
• Molecular Weight: 515.50 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC
• InChI: InChI=1S/C26H34N4O2.BrH/c1-6-10-29-11-12-32-24-20(26(3,4)5)13-18(14-21(24)29)22(31)16-30-15-17-8-9-19(7-2)28-23(17)25(30)27;/h8-9,13-14,27H,6-7,10-12,15-16H2,1-5H3;1H/b27-25+
• InChIKey: PYURUPNXLFLKME-RWWUOWAYSA-N
• XLogP: 5.15
• TPSA: 69.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The IUPAC name of 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide (CID 67139034) is 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The canonical SMILES for 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is Br.[H]/N=C1\c2nc(CC)ccc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2CCC.

What is the InChIKey of 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

The InChIKey is PYURUPNXLFLKME-RWWUOWAYSA-N. The full InChI is InChI=1S/C26H34N4O2.BrH/c1-6-10-29-11-12-32-24-20(26(3,4)5)13-18(14-21(24)29)22(31)16-30-15-17-8-9-19(7-2)28-23(17)25(30)27;/h8-9,13-14,27H,6-7,10-12,15-16H2,1-5H3;1H/b27-25+;.

What are the key properties of 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide?

1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide has a molecular weight of 515.50 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-tert-butyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide is sourced from PubChem (CID 67139034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).