1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide

C26H23N3O3 — CID 90578183

IUPAC1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCC#CCOc2cccc3ccccc23)c(=O)c2ccc(C)nc21
InChIInChI=1S/C26H23N3O3/c1-3-29-17-22(24(30)21-14-13-18(2)28-25(21)29)26(31)27-15-6-7-16-32-23-12-8-10-19-9-4-5-11-20(19)23/h4-5,8-14,17H,3,15-16H2,1-2H3,(H,27,31)
InChIKeyVTBBPFWCBWNISD-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.69
Rot. Bonds5

About 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide

1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 90578183) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID90578183
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCCn1cc(C(=O)NCC#CCOc2cccc3ccccc23)c(=O)c2ccc(C)nc21
InChIInChI=1S/C26H23N3O3/c1-3-29-17-22(24(30)21-14-13-18(2)28-25(21)29)26(31)27-15-6-7-16-32-23-12-8-10-19-9-4-5-11-20(19)23/h4-5,8-14,17H,3,15-16H2,1-2H3,(H,27,31)
InChIKeyVTBBPFWCBWNISD-UHFFFAOYSA-N
XLogP3.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 90578183) is 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide is CCn1cc(C(=O)NCC#CCOc2cccc3ccccc23)c(=O)c2ccc(C)nc21.
What is the InChIKey of 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is VTBBPFWCBWNISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-3-29-17-22(24(30)21-14-13-18(2)28-25(21)29)26(31)27-15-6-7-16-32-23-12-8-10-19-9-4-5-11-20(19)23/h4-5,8-14,17H,3,15-16H2,1-2H3,(H,27,31).
What are the key properties of 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide?
1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-methyl-N-(4-naphthalen-1-yloxybut-2-ynyl)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 90578183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).