methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

C30H26BrN7O3 — CID 11989893

About methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate

methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (PubChem CID 11989893) has the molecular formula C30H26BrN7O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
• PubChem CID: 11989893
• Molecular Formula: C30H26BrN7O3
• Molecular Weight: 612.49 g/mol
• Exact Mass: 611.13
• IUPAC Name: methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate
• SMILES: COC(=O)N(NC(=O)c1c(CN2CCn3ncnc3C2)c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1
• InChI: InChI=1S/C30H26BrN7O3/c1-41-30(40)38(22-10-6-3-7-11-22)35-29(39)27-23-13-12-21(31)16-25(23)34-28(20-8-4-2-5-9-20)24(27)17-36-14-15-37-26(18-36)32-19-33-37/h2-13,16,19H,14-15,17-18H2,1H3,(H,35,39)
• InChIKey: MNVJNQKKAFWNTB-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 105.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The IUPAC name of methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate (CID 11989893) is methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate.

What is the SMILES notation for methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The canonical SMILES for methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is COC(=O)N(NC(=O)c1c(CN2CCn3ncnc3C2)c(-c2ccccc2)nc2cc(Br)ccc12)c1ccccc1.

What is the InChIKey of methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

The InChIKey is MNVJNQKKAFWNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BrN7O3/c1-41-30(40)38(22-10-6-3-7-11-22)35-29(39)27-23-13-12-21(31)16-25(23)34-28(20-8-4-2-5-9-20)24(27)17-36-14-15-37-26(18-36)32-19-33-37/h2-13,16,19H,14-15,17-18H2,1H3,(H,35,39).

What are the key properties of methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate?

methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate has a molecular weight of 612.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[7-bromo-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylmethyl)-2-phenylquinoline-4-carbonyl]amino]-N-phenylcarbamate is sourced from PubChem (CID 11989893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).