4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide

C22H22N6O3 — CID 122431464

IUPAC4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(OC)nc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H22N6O3/c1-3-31-19-11-17(15-5-7-21(30-2)24-12-15)27-18-10-14(4-6-16(18)19)22(29)23-9-8-20-25-13-26-28-20/h4-7,10-13H,3,8-9H2,1-2H3,(H,23,29)(H,25,26,28)
InChIKeyLCZQEQGPKMFDDO-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.79
Rot. Bonds8

About 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide

4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (PubChem CID 122431464) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
PubChem CID122431464
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(OC)nc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H22N6O3/c1-3-31-19-11-17(15-5-7-21(30-2)24-12-15)27-18-10-14(4-6-16(18)19)22(29)23-9-8-20-25-13-26-28-20/h4-7,10-13H,3,8-9H2,1-2H3,(H,23,29)(H,25,26,28)
InChIKeyLCZQEQGPKMFDDO-UHFFFAOYSA-N
XLogP2.79
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide (CID 122431464) is 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(OC)nc2)nc2cc(C(=O)NCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
The InChIKey is LCZQEQGPKMFDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-31-19-11-17(15-5-7-21(30-2)24-12-15)27-18-10-14(4-6-16(18)19)22(29)23-9-8-20-25-13-26-28-20/h4-7,10-13H,3,8-9H2,1-2H3,(H,23,29)(H,25,26,28).
What are the key properties of 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide?
4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(6-methoxy-3-pyridinyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).