1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

C39H45BrN6O7 — CID 157294053

About 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 157294053) has the molecular formula C39H45BrN6O7 and a molecular weight of 789.73 g/mol. Its IUPAC name is 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
• PubChem CID: 157294053
• Molecular Formula: C39H45BrN6O7
• Molecular Weight: 789.73 g/mol
• Exact Mass: 788.25
• IUPAC Name: 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea
• SMILES: Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCCCC(=O)N3c4cc5oc(=O)cc(C)c5cc4CCC3(C)C)CCO2)cn1
• InChI: InChI=1S/C39H45BrN6O7/c1-23-15-37(49)53-32-18-31-26(16-28(23)32)10-11-39(4,5)46(31)36(48)9-7-6-8-35(47)45-12-13-51-27(21-45)22-52-33-14-24(2)29(40)17-30(33)43-38(50)44-34-20-41-25(3)19-42-34/h14-20,27H,6-13,21-22H2,1-5H3,(H2,42,43,44,50)/t27-/m0/s1
• InChIKey: QCIRAGGWPNQVTB-MHZLTWQESA-N
• XLogP: 6.84
• TPSA: 156.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.73
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The IUPAC name of 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea (CID 157294053) is 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea.

What is the SMILES notation for 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The canonical SMILES for 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CN(C(=O)CCCCC(=O)N3c4cc5oc(=O)cc(C)c5cc4CCC3(C)C)CCO2)cn1.

What is the InChIKey of 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

The InChIKey is QCIRAGGWPNQVTB-MHZLTWQESA-N. The full InChI is InChI=1S/C39H45BrN6O7/c1-23-15-37(49)53-32-18-31-26(16-28(23)32)10-11-39(4,5)46(31)36(48)9-7-6-8-35(47)45-12-13-51-27(21-45)22-52-33-14-24(2)29(40)17-30(33)43-38(50)44-34-20-41-25(3)19-42-34/h14-20,27H,6-13,21-22H2,1-5H3,(H2,42,43,44,50)/t27-/m0/s1.

What are the key properties of 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea?

1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 789.73 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-4-methyl-2-[[(2S)-4-[6-oxo-6-(4,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl)hexanoyl]morpholin-2-yl]methoxy]phenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 157294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).