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

C28H25Cl2N5O2 — CID 11156873

IUPAC7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)cc(Cl)c4o3)ccc2Cl)CC1
InChIInChI=1S/C28H25Cl2N5O2/c1-34-10-12-35(13-11-34)17-18-14-19(6-7-22(18)29)32-28-33-25-16-20(15-23(30)27(25)37-28)36-26-8-9-31-24-5-3-2-4-21(24)26/h2-9,14-16H,10-13,17H2,1H3,(H,32,33)
InChIKeyJPWMAVZTWDLRIZ-UHFFFAOYSA-N
MW534.45 g/mol
LogP6.97
Rot. Bonds6

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

7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine (PubChem CID 11156873) has the molecular formula C28H25Cl2N5O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine
PubChem CID11156873
Molecular FormulaC28H25Cl2N5O2
Molecular Weight534.45 g/mol
Exact Mass533.14
IUPAC Name7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine
SMILESCN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)cc(Cl)c4o3)ccc2Cl)CC1
InChIInChI=1S/C28H25Cl2N5O2/c1-34-10-12-35(13-11-34)17-18-14-19(6-7-22(18)29)32-28-33-25-16-20(15-23(30)27(25)37-28)36-26-8-9-31-24-5-3-2-4-21(24)26/h2-9,14-16H,10-13,17H2,1H3,(H,32,33)
InChIKeyJPWMAVZTWDLRIZ-UHFFFAOYSA-N
XLogP6.97
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine?
The IUPAC name of 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine (CID 11156873) is 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine is CN1CCN(Cc2cc(Nc3nc4cc(Oc5ccnc6ccccc56)cc(Cl)c4o3)ccc2Cl)CC1.
What is the InChIKey of 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine?
The InChIKey is JPWMAVZTWDLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N5O2/c1-34-10-12-35(13-11-34)17-18-14-19(6-7-22(18)29)32-28-33-25-16-20(15-23(30)27(25)37-28)36-26-8-9-31-24-5-3-2-4-21(24)26/h2-9,14-16H,10-13,17H2,1H3,(H,32,33).
What are the key properties of 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine?
7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine has a molecular weight of 534.45 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-quinolin-4-yloxy-1,3-benzoxazol-2-amine is sourced from PubChem (CID 11156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).