1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid

C30H27ClN8O4 — CID 154658110

IUPAC1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCn1ccc(-c2nc(N)c(OCc3cccc(C(=O)N4CCC(C(=O)O)CC4)n3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C30H27ClN8O4/c1-38-11-9-22(37-38)26-25(19-14-18-4-3-10-33-24(18)21(31)15-19)36-28(27(32)35-26)43-16-20-5-2-6-23(34-20)29(40)39-12-7-17(8-13-39)30(41)42/h2-6,9-11,14-15,17H,7-8,12-13,16H2,1H3,(H2,32,35)(H,41,42)
InChIKeyCCLJSKYRANWOJJ-UHFFFAOYSA-N
MW599.05 g/mol
LogP4.24
Rot. Bonds7

About 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid

1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 154658110) has the molecular formula C30H27ClN8O4 and a molecular weight of 599.05 g/mol. Its IUPAC name is 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID154658110
Molecular FormulaC30H27ClN8O4
Molecular Weight599.05 g/mol
Exact Mass598.18
IUPAC Name1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
SMILESCn1ccc(-c2nc(N)c(OCc3cccc(C(=O)N4CCC(C(=O)O)CC4)n3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C30H27ClN8O4/c1-38-11-9-22(37-38)26-25(19-14-18-4-3-10-33-24(18)21(31)15-19)36-28(27(32)35-26)43-16-20-5-2-6-23(34-20)29(40)39-12-7-17(8-13-39)30(41)42/h2-6,9-11,14-15,17H,7-8,12-13,16H2,1H3,(H2,32,35)(H,41,42)
InChIKeyCCLJSKYRANWOJJ-UHFFFAOYSA-N
XLogP4.24
TPSA162.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.05
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid (CID 154658110) is 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid is Cn1ccc(-c2nc(N)c(OCc3cccc(C(=O)N4CCC(C(=O)O)CC4)n3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is CCLJSKYRANWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN8O4/c1-38-11-9-22(37-38)26-25(19-14-18-4-3-10-33-24(18)21(31)15-19)36-28(27(32)35-26)43-16-20-5-2-6-23(34-20)29(40)39-12-7-17(8-13-39)30(41)42/h2-6,9-11,14-15,17H,7-8,12-13,16H2,1H3,(H2,32,35)(H,41,42).
What are the key properties of 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?
1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 599.05 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]oxymethyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154658110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).