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

C24H26N6O3 — CID 122431400

IUPAC4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(OC)nc2C)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H26N6O3/c1-4-33-21-13-20(17-9-10-23(32-3)28-15(17)2)29-19-12-16(7-8-18(19)21)24(31)25-11-5-6-22-26-14-27-30-22/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,31)(H,26,27,30)
InChIKeyQJVKKRQFOFAVHO-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.49
Rot. Bonds9

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

4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431400) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431400
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2ccc(OC)nc2C)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C24H26N6O3/c1-4-33-21-13-20(17-9-10-23(32-3)28-15(17)2)29-19-12-16(7-8-18(19)21)24(31)25-11-5-6-22-26-14-27-30-22/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,31)(H,26,27,30)
InChIKeyQJVKKRQFOFAVHO-UHFFFAOYSA-N
XLogP3.49
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431400) is 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2ccc(OC)nc2C)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is QJVKKRQFOFAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-33-21-13-20(17-9-10-23(32-3)28-15(17)2)29-19-12-16(7-8-18(19)21)24(31)25-11-5-6-22-26-14-27-30-22/h7-10,12-14H,4-6,11H2,1-3H3,(H,25,31)(H,26,27,30).
What are the key properties of 4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
4-ethoxy-2-(6-methoxy-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 3.49, 9 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-2-methyl-3-pyridinyl)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).