7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine

C32H30N4O — CID 44532546

IUPAC7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
SMILESc1cncc(Oc2ccc(Nc3ccnc4cc(-c5cccc(CN6CCCCC6)c5)ccc34)cc2)c1
InChIInChI=1S/C32H30N4O/c1-2-18-36(19-3-1)23-24-6-4-7-25(20-24)26-9-14-30-31(15-17-34-32(30)21-26)35-27-10-12-28(13-11-27)37-29-8-5-16-33-22-29/h4-17,20-22H,1-3,18-19,23H2,(H,34,35)
InChIKeyCSDXTIFNRYQTFV-UHFFFAOYSA-N
MW486.62 g/mol
LogP7.82
Rot. Bonds7

About 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine

7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine (PubChem CID 44532546) has the molecular formula C32H30N4O and a molecular weight of 486.62 g/mol. Its IUPAC name is 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine.

Molecular Properties

Compound Name7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
PubChem CID44532546
Molecular FormulaC32H30N4O
Molecular Weight486.62 g/mol
Exact Mass486.24
IUPAC Name7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine
SMILESc1cncc(Oc2ccc(Nc3ccnc4cc(-c5cccc(CN6CCCCC6)c5)ccc34)cc2)c1
InChIInChI=1S/C32H30N4O/c1-2-18-36(19-3-1)23-24-6-4-7-25(20-24)26-9-14-30-31(15-17-34-32(30)21-26)35-27-10-12-28(13-11-27)37-29-8-5-16-33-22-29/h4-17,20-22H,1-3,18-19,23H2,(H,34,35)
InChIKeyCSDXTIFNRYQTFV-UHFFFAOYSA-N
XLogP7.82
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The IUPAC name of 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine (CID 44532546) is 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine.
What is the SMILES notation for 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The canonical SMILES for 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine is c1cncc(Oc2ccc(Nc3ccnc4cc(-c5cccc(CN6CCCCC6)c5)ccc34)cc2)c1.
What is the InChIKey of 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
The InChIKey is CSDXTIFNRYQTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O/c1-2-18-36(19-3-1)23-24-6-4-7-25(20-24)26-9-14-30-31(15-17-34-32(30)21-26)35-27-10-12-28(13-11-27)37-29-8-5-16-33-22-29/h4-17,20-22H,1-3,18-19,23H2,(H,34,35).
What are the key properties of 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine?
7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine has a molecular weight of 486.62 g/mol, XLogP of 7.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(piperidin-1-ylmethyl)phenyl]-N-(4-pyridin-3-yloxyphenyl)quinolin-4-amine is sourced from PubChem (CID 44532546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).