N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine

C30H30ClN5O4 — CID 11753309

About N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine

N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine (PubChem CID 11753309) has the molecular formula C30H30ClN5O4 and a molecular weight of 560.05 g/mol. Its IUPAC name is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine
• PubChem CID: 11753309
• Molecular Formula: C30H30ClN5O4
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.20
• IUPAC Name: N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine
• SMILES: COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC
• InChI: InChI=1S/C30H30ClN5O4/c1-35-10-12-36(13-11-35)18-19-14-20(4-6-23(19)31)33-30-34-25-15-21(5-7-27(25)40-30)39-26-8-9-32-24-17-29(38-3)28(37-2)16-22(24)26/h4-9,14-17H,10-13,18H2,1-3H3,(H,33,34)
• InChIKey: OGLAJZUWRJDROE-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 85.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine?

The IUPAC name of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine (CID 11753309) is N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine.

What is the SMILES notation for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine?

The canonical SMILES for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine is COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)c(CN6CCN(C)CC6)c5)nc4c3)c2cc1OC.

What is the InChIKey of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine?

The InChIKey is OGLAJZUWRJDROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O4/c1-35-10-12-36(13-11-35)18-19-14-20(4-6-23(19)31)33-30-34-25-15-21(5-7-27(25)40-30)39-26-8-9-32-24-17-29(38-3)28(37-2)16-22(24)26/h4-9,14-17H,10-13,18H2,1-3H3,(H,33,34).

What are the key properties of N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine?

N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine has a molecular weight of 560.05 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11753309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).