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

C46H54N8O6 — CID 158422774

IUPAC2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide
SMILESCCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(C2CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H28N4O3.C23H26N4O3/c2*1-2-30-21-15-19(16-7-12-29-13-8-16)27-20-14-17(5-6-18(20)21)23(28)26-9-3-4-22-24-10-11-25-22/h5-6,10-11,14-16H,2-4,7-9,12-13H2,1H3,(H,24,25)(H,26,28);5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,24,25)(H,26,28)
InChIKeyHARMRYJLVJFZGM-UHFFFAOYSA-N
MW814.99 g/mol
LogP7.14
Rot. Bonds16

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

2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide (PubChem CID 158422774) has the molecular formula C46H54N8O6 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide
PubChem CID158422774
Molecular FormulaC46H54N8O6
Molecular Weight814.99 g/mol
Exact Mass814.42
IUPAC Name2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide
SMILESCCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(C2CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12
InChIInChI=1S/C23H28N4O3.C23H26N4O3/c2*1-2-30-21-15-19(16-7-12-29-13-8-16)27-20-14-17(5-6-18(20)21)23(28)26-9-3-4-22-24-10-11-25-22/h5-6,10-11,14-16H,2-4,7-9,12-13H2,1H3,(H,24,25)(H,26,28);5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,24,25)(H,26,28)
InChIKeyHARMRYJLVJFZGM-UHFFFAOYSA-N
XLogP7.14
TPSA178.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.99
LogP ≤ 57.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide with MolForge

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Related Compounds

3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881514
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881516
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 46881563
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
4-[2-anilino-4-(piperidin-4-ylmethoxy)pyrimidin-5-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]benzamide
CID 137649794
2-(4-ethoxyphenyl)-N-[3-(1-imidazolyl)propyl]-4-quinolinecarboxamide
CID 3728297
(S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44157820
(S)-N-(1-(5-(4-methoxyquinolin-2-yl)-1H-imidazol-2-yl)-7-oxooctyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 44157821
US8653087, III-146
CID 68035842
US8653087, III-523
CID 68036347
(4R)-4-[(1R)-1-[7-(3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241913
(4R)-4-[(1R)-1-[7-(2-methyl-3H-benzimidazol-5-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one
CID 71241981

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide?
The IUPAC name of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide (CID 158422774) is 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide?
The canonical SMILES for 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide is CCOc1cc(C2=CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.CCOc1cc(C2CCOCC2)nc2cc(C(=O)NCCCc3ncc[nH]3)ccc12.
What is the InChIKey of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide?
The InChIKey is HARMRYJLVJFZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3.C23H26N4O3/c2*1-2-30-21-15-19(16-7-12-29-13-8-16)27-20-14-17(5-6-18(20)21)23(28)26-9-3-4-22-24-10-11-25-22/h5-6,10-11,14-16H,2-4,7-9,12-13H2,1H3,(H,24,25)(H,26,28);5-7,10-11,14-15H,2-4,8-9,12-13H2,1H3,(H,24,25)(H,26,28).
What are the key properties of 2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide?
2-(3,6-dihydro-2H-pyran-4-yl)-4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide has a molecular weight of 814.99 g/mol, XLogP of 7.14, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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-imidazol-2-yl)propyl]quinoline-7-carboxamide;4-ethoxy-N-[3-(1H-imidazol-2-yl)propyl]-2-(oxan-4-yl)quinoline-7-carboxamide is sourced from PubChem (CID 158422774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).