4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

C22H22N6O2 — CID 122431451

IUPAC4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccnc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H22N6O2/c1-2-30-20-12-18(16-5-3-9-23-13-16)27-19-11-15(7-8-17(19)20)22(29)24-10-4-6-21-25-14-26-28-21/h3,5,7-9,11-14H,2,4,6,10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyCSLFWHRFMOIILE-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.18
Rot. Bonds8

About 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide

4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431451) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431451
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cccnc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H22N6O2/c1-2-30-20-12-18(16-5-3-9-23-13-16)27-19-11-15(7-8-17(19)20)22(29)24-10-4-6-21-25-14-26-28-21/h3,5,7-9,11-14H,2,4,6,10H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyCSLFWHRFMOIILE-UHFFFAOYSA-N
XLogP3.18
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431451) is 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2cccnc2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is CSLFWHRFMOIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-30-20-12-18(16-5-3-9-23-13-16)27-19-11-15(7-8-17(19)20)22(29)24-10-4-6-21-25-14-26-28-21/h3,5,7-9,11-14H,2,4,6,10H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).