4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one

C20H18N4O3 — CID 53494265

IUPAC4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESCOc1cccc(Nc2cc(-c3cc[n+]([O-])cc3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C20H18N4O3/c1-27-15-4-2-3-14(11-15)22-18-12-17(13-6-9-24(26)10-7-13)23-16-5-8-21-20(25)19(16)18/h2-4,6-7,9-12H,5,8H2,1H3,(H,21,25)(H,22,23)
InChIKeyBQSGRKNUYOEQPY-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one

4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one (PubChem CID 53494265) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one
PubChem CID53494265
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one
SMILESCOc1cccc(Nc2cc(-c3cc[n+]([O-])cc3)nc3c2C(=O)NCC3)c1
InChIInChI=1S/C20H18N4O3/c1-27-15-4-2-3-14(11-15)22-18-12-17(13-6-9-24(26)10-7-13)23-16-5-8-21-20(25)19(16)18/h2-4,6-7,9-12H,5,8H2,1H3,(H,21,25)(H,22,23)
InChIKeyBQSGRKNUYOEQPY-UHFFFAOYSA-N
XLogP2.42
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The IUPAC name of 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one (CID 53494265) is 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one is COc1cccc(Nc2cc(-c3cc[n+]([O-])cc3)nc3c2C(=O)NCC3)c1.
What is the InChIKey of 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
The InChIKey is BQSGRKNUYOEQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-15-4-2-3-14(11-15)22-18-12-17(13-6-9-24(26)10-7-13)23-16-5-8-21-20(25)19(16)18/h2-4,6-7,9-12H,5,8H2,1H3,(H,21,25)(H,22,23).
What are the key properties of 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one?
4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one has a molecular weight of 362.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyanilino)-2-(1-oxidopyridin-1-ium-4-yl)-7,8-dihydro-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 53494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).