2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

C32H32N6O3 — CID 155779168

IUPAC2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1c(Oc2ccnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc23)cccc1C(=O)NCc1ccncc1
InChIInChI=1S/C32H32N6O3/c1-23-27(32(39)35-20-24-7-10-33-11-8-24)3-2-4-30(23)41-31-9-12-34-29-19-25(5-6-28(29)31)26-21-36-38(22-26)14-13-37-15-17-40-18-16-37/h2-12,19,21-22H,13-18,20H2,1H3,(H,35,39)
InChIKeyDBBFKUPIFBDSEI-UHFFFAOYSA-N
MW548.65 g/mol
LogP4.86
Rot. Bonds9

About 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide

2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 155779168) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
PubChem CID155779168
Molecular FormulaC32H32N6O3
Molecular Weight548.65 g/mol
Exact Mass548.25
IUPAC Name2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1c(Oc2ccnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc23)cccc1C(=O)NCc1ccncc1
InChIInChI=1S/C32H32N6O3/c1-23-27(32(39)35-20-24-7-10-33-11-8-24)3-2-4-30(23)41-31-9-12-34-29-19-25(5-6-28(29)31)26-21-36-38(22-26)14-13-37-15-17-40-18-16-37/h2-12,19,21-22H,13-18,20H2,1H3,(H,35,39)
InChIKeyDBBFKUPIFBDSEI-UHFFFAOYSA-N
XLogP4.86
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide (CID 155779168) is 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is Cc1c(Oc2ccnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc23)cccc1C(=O)NCc1ccncc1.
What is the InChIKey of 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is DBBFKUPIFBDSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-23-27(32(39)35-20-24-7-10-33-11-8-24)3-2-4-30(23)41-31-9-12-34-29-19-25(5-6-28(29)31)26-21-36-38(22-26)14-13-37-15-17-40-18-16-37/h2-12,19,21-22H,13-18,20H2,1H3,(H,35,39).
What are the key properties of 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide?
2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]quinolin-4-yl]oxy-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 155779168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).