7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine

C33H32N4O — CID 44532531

IUPAC7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6ccccc6)cc5)ccnc4c3)c2)CC1
InChIInChI=1S/C33H32N4O/c1-36-18-20-37(21-19-36)24-25-6-5-7-26(22-25)27-10-15-31-32(16-17-34-33(31)23-27)35-28-11-13-30(14-12-28)38-29-8-3-2-4-9-29/h2-17,22-23H,18-21,24H2,1H3,(H,34,35)
InChIKeyXMWDOJYFQUTPJT-UHFFFAOYSA-N
MW500.65 g/mol
LogP7.19
Rot. Bonds7

About 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine

7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine (PubChem CID 44532531) has the molecular formula C33H32N4O and a molecular weight of 500.65 g/mol. Its IUPAC name is 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine
PubChem CID44532531
Molecular FormulaC33H32N4O
Molecular Weight500.65 g/mol
Exact Mass500.26
IUPAC Name7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6ccccc6)cc5)ccnc4c3)c2)CC1
InChIInChI=1S/C33H32N4O/c1-36-18-20-37(21-19-36)24-25-6-5-7-26(22-25)27-10-15-31-32(16-17-34-33(31)23-27)35-28-11-13-30(14-12-28)38-29-8-3-2-4-9-29/h2-17,22-23H,18-21,24H2,1H3,(H,34,35)
InChIKeyXMWDOJYFQUTPJT-UHFFFAOYSA-N
XLogP7.19
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine?
The IUPAC name of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine (CID 44532531) is 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine.
What is the SMILES notation for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine?
The canonical SMILES for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine is CN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6ccccc6)cc5)ccnc4c3)c2)CC1.
What is the InChIKey of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine?
The InChIKey is XMWDOJYFQUTPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O/c1-36-18-20-37(21-19-36)24-25-6-5-7-26(22-25)27-10-15-31-32(16-17-34-33(31)23-27)35-28-11-13-30(14-12-28)38-29-8-3-2-4-9-29/h2-17,22-23H,18-21,24H2,1H3,(H,34,35).
What are the key properties of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine?
7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine has a molecular weight of 500.65 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine is sourced from PubChem (CID 44532531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).