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

C32H31N5O — CID 44532544

IUPAC7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6cccnc6)cc5)ccnc4c3)c2)CC1
InChIInChI=1S/C32H31N5O/c1-36-16-18-37(19-17-36)23-24-4-2-5-25(20-24)26-7-12-30-31(13-15-34-32(30)21-26)35-27-8-10-28(11-9-27)38-29-6-3-14-33-22-29/h2-15,20-22H,16-19,23H2,1H3,(H,34,35)
InChIKeyZULNNQCAJIIMNP-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.58
Rot. Bonds7

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

7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine (PubChem CID 44532544) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
PubChem CID44532544
Molecular FormulaC32H31N5O
Molecular Weight501.63 g/mol
Exact Mass501.25
IUPAC Name7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
SMILESCN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6cccnc6)cc5)ccnc4c3)c2)CC1
InChIInChI=1S/C32H31N5O/c1-36-16-18-37(19-17-36)23-24-4-2-5-25(20-24)26-7-12-30-31(13-15-34-32(30)21-26)35-27-8-10-28(11-9-27)38-29-6-3-14-33-22-29/h2-15,20-22H,16-19,23H2,1H3,(H,34,35)
InChIKeyZULNNQCAJIIMNP-UHFFFAOYSA-N
XLogP6.58
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The IUPAC name of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine (CID 44532544) is 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine.
What is the SMILES notation for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The canonical SMILES for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine is CN1CCN(Cc2cccc(-c3ccc4c(Nc5ccc(Oc6cccnc6)cc5)ccnc4c3)c2)CC1.
What is the InChIKey of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The InChIKey is ZULNNQCAJIIMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O/c1-36-16-18-37(19-17-36)23-24-4-2-5-25(20-24)26-7-12-30-31(13-15-34-32(30)21-26)35-27-8-10-28(11-9-27)38-29-6-3-14-33-22-29/h2-15,20-22H,16-19,23H2,1H3,(H,34,35).
What are the key properties of 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine has a molecular weight of 501.63 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine is sourced from PubChem (CID 44532544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).