1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea

C38H42BrF3N6O6 — CID 161001796

About 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 161001796) has the molecular formula C38H42BrF3N6O6 and a molecular weight of 815.69 g/mol. Its IUPAC name is 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
• PubChem CID: 161001796
• Molecular Formula: C38H42BrF3N6O6
• Molecular Weight: 815.69 g/mol
• Exact Mass: 814.23
• IUPAC Name: 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
• SMILES: C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(C(=O)COCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3
• InChI: InChI=1S/C38H42BrF3N6O6/c1-22-12-33(30(15-29(22)39)45-36(50)46-34-18-43-23(2)17-44-34)53-20-26-19-47(9-11-52-26)8-10-51-21-35(49)48-31-16-32-27(14-25(31)6-7-37(48,4)5)28(38(40,41)42)13-24(3)54-32/h12-18,26H,3,6-11,19-21H2,1-2,4-5H3,(H2,44,45,46,50)/t26-/m0/s1
• InChIKey: YMJAXFMVXKWXCR-SANMLTNESA-N
• XLogP: 7.21
• TPSA: 127.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.69
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The IUPAC name of 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea (CID 161001796) is 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea.

What is the SMILES notation for 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The canonical SMILES for 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea is C=C1C=C(C(F)(F)F)c2cc3c(cc2O1)N(C(=O)COCCN1CCO[C@H](COc2cc(C)c(Br)cc2NC(=O)Nc2cnc(C)cn2)C1)C(C)(C)CC3.

What is the InChIKey of 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The InChIKey is YMJAXFMVXKWXCR-SANMLTNESA-N. The full InChI is InChI=1S/C38H42BrF3N6O6/c1-22-12-33(30(15-29(22)39)45-36(50)46-34-18-43-23(2)17-44-34)53-20-26-19-47(9-11-52-26)8-10-51-21-35(49)48-31-16-32-27(14-25(31)6-7-37(48,4)5)28(38(40,41)42)13-24(3)54-32/h12-18,26H,3,6-11,19-21H2,1-2,4-5H3,(H2,44,45,46,50)/t26-/m0/s1.

What are the key properties of 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 815.69 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-2-[[(2S)-4-[2-[2-[8,8-dimethyl-2-methylidene-4-(trifluoromethyl)-6,7-dihydropyrano[3,2-g]quinolin-9-yl]-2-oxoethoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 161001796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).