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

C22H25N5O3 — CID 122423976

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H25N5O3/c1-2-30-20-13-18(15-7-10-29-11-8-15)26-19-12-16(5-6-17(19)20)22(28)23-9-3-4-21-24-14-25-27-21/h5-7,12-14H,2-4,8-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyPKRUEOSQMRSSGO-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.92
Rot. Bonds8

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

2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (PubChem CID 122423976) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
PubChem CID122423976
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide
SMILESCCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12
InChIInChI=1S/C22H25N5O3/c1-2-30-20-13-18(15-7-10-29-11-8-15)26-19-12-16(5-6-17(19)20)22(28)23-9-3-4-21-24-14-25-27-21/h5-7,12-14H,2-4,8-11H2,1H3,(H,23,28)(H,24,25,27)
InChIKeyPKRUEOSQMRSSGO-UHFFFAOYSA-N
XLogP2.92
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.92
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 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide (CID 122423976) is 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is CCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncn[nH]3)ccc12.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
The InChIKey is PKRUEOSQMRSSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-30-20-13-18(15-7-10-29-11-8-15)26-19-12-16(5-6-17(19)20)22(28)23-9-3-4-21-24-14-25-27-21/h5-7,12-14H,2-4,8-11H2,1H3,(H,23,28)(H,24,25,27).
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide?
2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]quinoline-7-carboxamide is sourced from PubChem (CID 122423976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).