2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

C21H20ClN5O2 — CID 131918713

IUPAC2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)c2cccc(Cl)c2n1
InChIInChI=1S/C21H20ClN5O2/c1-13-12-16(14-4-2-6-17(22)18(14)25-13)21(29)27-10-8-26(9-11-27)20-15(19(23)28)5-3-7-24-20/h2-7,12H,8-11H2,1H3,(H2,23,28)
InChIKeyQHPLYDZTBOOOKV-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 131918713) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID131918713
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)c2cccc(Cl)c2n1
InChIInChI=1S/C21H20ClN5O2/c1-13-12-16(14-4-2-6-17(22)18(14)25-13)21(29)27-10-8-26(9-11-27)20-15(19(23)28)5-3-7-24-20/h2-7,12H,8-11H2,1H3,(H2,23,28)
InChIKeyQHPLYDZTBOOOKV-UHFFFAOYSA-N
XLogP2.65
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide (CID 131918713) is 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide is Cc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)c2cccc(Cl)c2n1.
What is the InChIKey of 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is QHPLYDZTBOOOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-13-12-16(14-4-2-6-17(22)18(14)25-13)21(29)27-10-8-26(9-11-27)20-15(19(23)28)5-3-7-24-20/h2-7,12H,8-11H2,1H3,(H2,23,28).
What are the key properties of 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide?
2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-chloro-2-methylquinoline-4-carbonyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 131918713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).