4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

C19H18N3O4+ — CID 53290567

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-16-8-6-15(7-9-16)22-17(19(24)26-20-22)18(23)21-11-10-13-4-2-3-5-14(13)12-21/h2-9H,10-12H2,1H3/p+1
InChIKeyZXKUBTRQWRQVMY-UHFFFAOYSA-O
MW352.37 g/mol
LogP1.45
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 53290567) has the molecular formula C19H18N3O4+ and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID53290567
Molecular FormulaC19H18N3O4+
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H17N3O4/c1-25-16-8-6-15(7-9-16)22-17(19(24)26-20-22)18(23)21-11-10-13-4-2-3-5-14(13)12-21/h2-9H,10-12H2,1H3/p+1
InChIKeyZXKUBTRQWRQVMY-UHFFFAOYSA-O
XLogP1.45
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one (CID 53290567) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is COc1ccc(-[n+]2[nH]oc(=O)c2C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is ZXKUBTRQWRQVMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3O4/c1-25-16-8-6-15(7-9-16)22-17(19(24)26-20-22)18(23)21-11-10-13-4-2-3-5-14(13)12-21/h2-9H,10-12H2,1H3/p+1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 352.37 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).