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

C23H23ClN6O3 — CID 122431667

IUPAC2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cc(OC)ncc2Cl)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H23ClN6O3/c1-3-33-20-11-19(16-10-22(32-2)26-12-17(16)24)29-18-9-14(6-7-15(18)20)23(31)25-8-4-5-21-27-13-28-30-21/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,31)(H,27,28,30)
InChIKeyGHJKQQDFTZJUDZ-UHFFFAOYSA-N
MW466.93 g/mol
LogP3.84
Rot. Bonds9

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

2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122431667) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122431667
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC Name2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(-c2cc(OC)ncc2Cl)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C23H23ClN6O3/c1-3-33-20-11-19(16-10-22(32-2)26-12-17(16)24)29-18-9-14(6-7-15(18)20)23(31)25-8-4-5-21-27-13-28-30-21/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,31)(H,27,28,30)
InChIKeyGHJKQQDFTZJUDZ-UHFFFAOYSA-N
XLogP3.84
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.84
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 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122431667) is 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(-c2cc(OC)ncc2Cl)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is GHJKQQDFTZJUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-3-33-20-11-19(16-10-22(32-2)26-12-17(16)24)29-18-9-14(6-7-15(18)20)23(31)25-8-4-5-21-27-13-28-30-21/h6-7,9-13H,3-5,8H2,1-2H3,(H,25,31)(H,27,28,30).
What are the key properties of 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-4-pyridinyl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122431667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).