6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one

C22H21N5O3 — CID 76594440

IUPAC6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one
SMILESCOc1ccc2c(OCc3nnc4ccc(C5CCCC(=O)N5)cn34)ccnc2c1
InChIInChI=1S/C22H21N5O3/c1-29-15-6-7-16-18(11-15)23-10-9-19(16)30-13-21-26-25-20-8-5-14(12-27(20)21)17-3-2-4-22(28)24-17/h5-12,17H,2-4,13H2,1H3,(H,24,28)
InChIKeyYHGGGTWNTSDQOJ-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.21
Rot. Bonds5

About 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one

6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one (PubChem CID 76594440) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one.

Molecular Properties

Compound Name6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one
PubChem CID76594440
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one
SMILESCOc1ccc2c(OCc3nnc4ccc(C5CCCC(=O)N5)cn34)ccnc2c1
InChIInChI=1S/C22H21N5O3/c1-29-15-6-7-16-18(11-15)23-10-9-19(16)30-13-21-26-25-20-8-5-14(12-27(20)21)17-3-2-4-22(28)24-17/h5-12,17H,2-4,13H2,1H3,(H,24,28)
InChIKeyYHGGGTWNTSDQOJ-UHFFFAOYSA-N
XLogP3.21
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one?
The IUPAC name of 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one (CID 76594440) is 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one.
What is the SMILES notation for 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one?
The canonical SMILES for 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one is COc1ccc2c(OCc3nnc4ccc(C5CCCC(=O)N5)cn34)ccnc2c1.
What is the InChIKey of 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one?
The InChIKey is YHGGGTWNTSDQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-29-15-6-7-16-18(11-15)23-10-9-19(16)30-13-21-26-25-20-8-5-14(12-27(20)21)17-3-2-4-22(28)24-17/h5-12,17H,2-4,13H2,1H3,(H,24,28).
What are the key properties of 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one?
6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one has a molecular weight of 403.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one is sourced from PubChem (CID 76594440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).