methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

C28H37N5O4S — CID 70893885

About methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate

methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (PubChem CID 70893885) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
• PubChem CID: 70893885
• Molecular Formula: C28H37N5O4S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.26
• IUPAC Name: methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate
• SMILES: COC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2csc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C28H37N5O4S/c1-21-18-22-6-3-8-29-25(22)26(27(21)37-15-4-7-24(34)35-2)32-10-5-9-31(11-12-32)19-23-20-38-28(30-23)33-13-16-36-17-14-33/h3,6,8,18,20H,4-5,7,9-17,19H2,1-2H3
• InChIKey: PAJUXKQLVBPSRH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 80.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?

The IUPAC name of methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate (CID 70893885) is methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate.

What is the SMILES notation for methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?

The canonical SMILES for methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is COC(=O)CCCOc1c(C)cc2cccnc2c1N1CCCN(Cc2csc(N3CCOCC3)n2)CC1.

What is the InChIKey of methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?

The InChIKey is PAJUXKQLVBPSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-21-18-22-6-3-8-29-25(22)26(27(21)37-15-4-7-24(34)35-2)32-10-5-9-31(11-12-32)19-23-20-38-28(30-23)33-13-16-36-17-14-33/h3,6,8,18,20H,4-5,7,9-17,19H2,1-2H3.

What are the key properties of methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate?

methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate has a molecular weight of 539.70 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-methyl-8-[4-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]quinolin-7-yl]oxybutanoate is sourced from PubChem (CID 70893885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).