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

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

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Related Compounds

N-(4-(3-(piperidin-1-yl)propoxy)phenethyl)-5,6,7,8-tetrahydroacridin-9-amine
CID 11004759
N-(4-methoxyphenyl)quinolin-4-amine
CID 739629
(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(quinolin-7-ylmethyl)piperidin-3-amine
CID 23647858
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
{3-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-propyl}-quinolin-4-yl-amine; Oxalic acid
CID 10949464
{2-[4-(3-Piperidin-1-yl-propoxy)-phenyl]-ethyl}-quinolin-4-yl-amine; Oxalic acid
CID 11003651
N4-Benzo(g)quinolin-4-yl-N1-(6-methoxy-8-quinolyl)pentane-1,4-diamine
CID 182816
4-Quinolin-4-yl-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11177747
(4-Methoxy-phenyl)-methyl-(quinolin-4-yl)-amine
CID 11219278
4-(7-Trifluoromethyl-quinolin-4-yl)-piperazine-1-carboxylic acid (4-phenoxy-phenyl)-amide
CID 11283270
7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenoxyphenyl)quinolin-4-amine
CID 21952032
N-[(4-chlorophenyl)-[4-(piperazin-1-ylmethyl)phenyl]methyl]-6-methoxy-quinolin-4-amine
CID 25003426

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).