2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide

C23H22N4O3 — CID 142224811

IUPAC2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2cnc(C(=O)N(C)OC)cc2n1-c1ccccc1
InChIInChI=1S/C23H22N4O3/c1-5-10-16(6-2)25-22-14-21(28)18-15-24-19(23(29)26(3)30-4)13-20(18)27(22)17-11-8-7-9-12-17/h5-15,25H,1-2H2,3-4H3/b16-10+
InChIKeyBXMSACVZHBSWEH-MHWRWJLKSA-N
MW402.45 g/mol
LogP3.69
Rot. Bonds7

About 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide

2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide (PubChem CID 142224811) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide
PubChem CID142224811
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2cnc(C(=O)N(C)OC)cc2n1-c1ccccc1
InChIInChI=1S/C23H22N4O3/c1-5-10-16(6-2)25-22-14-21(28)18-15-24-19(23(29)26(3)30-4)13-20(18)27(22)17-11-8-7-9-12-17/h5-15,25H,1-2H2,3-4H3/b16-10+
InChIKeyBXMSACVZHBSWEH-MHWRWJLKSA-N
XLogP3.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide (CID 142224811) is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide is C=C/C=C(\C=C)Nc1cc(=O)c2cnc(C(=O)N(C)OC)cc2n1-c1ccccc1.
What is the InChIKey of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide?
The InChIKey is BXMSACVZHBSWEH-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-5-10-16(6-2)25-22-14-21(28)18-15-24-19(23(29)26(3)30-4)13-20(18)27(22)17-11-8-7-9-12-17/h5-15,25H,1-2H2,3-4H3/b16-10+.
What are the key properties of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide?
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-N-methoxy-N-methyl-4-oxo-1-phenyl-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 142224811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).