3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide

C30H35N5O5 — CID 143583284

IUPAC3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide
SMILESCCCN(CCO)c1ccc(Nc2cc3c(cn2)cc(-c2cc(OC)cc(C(=O)NOC)c2)c(=O)n3CC)cc1
InChIInChI=1S/C30H35N5O5/c1-5-11-34(12-13-36)24-9-7-23(8-10-24)32-28-18-27-22(19-31-28)17-26(30(38)35(27)6-2)20-14-21(29(37)33-40-4)16-25(15-20)39-3/h7-10,14-19,36H,5-6,11-13H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyFAEAKLKKCUMPGM-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.34
Rot. Bonds12

About 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide

3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide (PubChem CID 143583284) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide
PubChem CID143583284
Molecular FormulaC30H35N5O5
Molecular Weight545.64 g/mol
Exact Mass545.26
IUPAC Name3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide
SMILESCCCN(CCO)c1ccc(Nc2cc3c(cn2)cc(-c2cc(OC)cc(C(=O)NOC)c2)c(=O)n3CC)cc1
InChIInChI=1S/C30H35N5O5/c1-5-11-34(12-13-36)24-9-7-23(8-10-24)32-28-18-27-22(19-31-28)17-26(30(38)35(27)6-2)20-14-21(29(37)33-40-4)16-25(15-20)39-3/h7-10,14-19,36H,5-6,11-13H2,1-4H3,(H,31,32)(H,33,37)
InChIKeyFAEAKLKKCUMPGM-UHFFFAOYSA-N
XLogP4.34
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichlorophenyl)-7-[4-[2-(diethylamino)ethoxy]anilino]-1-ethyl-1,6-naphthyridin-2-one
CID 22124644
7-[4-[2-(diethylamino)ethoxy]anilino]-1-ethyl-3-thiophen-2-yl-1,6-naphthyridin-2-one
CID 22124700
1-ethyl-7-[[1-(2-methoxyethyl)imidazol-4-yl]amino]-3-phenyl-1,6-naphthyridin-2-one
CID 118271170
carbamic acid;2-[N-(2-hydroxyethyl)-4-methoxyanilino]ethanol
CID 71435780
6-(3,5-dimethoxyphenyl)-2-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]amino]-8-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22220189
2-[N-(2-hydroxyethyl)-4-[(2-phenylpyrimidin-4-yl)amino]anilino]ethanol
CID 174907159
7-[[5-[2-(diethylamino)ethoxy]-2-pyridinyl]amino]-3-(2,6-difluorophenyl)-1-ethyl-1,6-naphthyridin-2-one
CID 118400017
N-[5-(diethylamino)-2-pyridinyl]-3,5-dimethoxybenzamide
CID 113029690
1-ethyl-2-oxo-3-phenyl-1,6-naphthyridine-7-carbonitrile
CID 118400055
2-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-(3-piperidin-1-ylpropyl)-1,6-naphthyridin-7-yl]amino]-3-methylphenyl]prop-2-enamide
CID 162716483
N-[5-[4-(diethylamino)anilino]-2-pyridinyl]-3-methoxybenzamide
CID 113035591
N-[6-(dipropylamino)pyridazin-3-yl]-3,5-dimethoxybenzamide
CID 113045149

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide?
The IUPAC name of 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide (CID 143583284) is 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide.
What is the SMILES notation for 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide?
The canonical SMILES for 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide is CCCN(CCO)c1ccc(Nc2cc3c(cn2)cc(-c2cc(OC)cc(C(=O)NOC)c2)c(=O)n3CC)cc1.
What is the InChIKey of 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide?
The InChIKey is FAEAKLKKCUMPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-5-11-34(12-13-36)24-9-7-23(8-10-24)32-28-18-27-22(19-31-28)17-26(30(38)35(27)6-2)20-14-21(29(37)33-40-4)16-25(15-20)39-3/h7-10,14-19,36H,5-6,11-13H2,1-4H3,(H,31,32)(H,33,37).
What are the key properties of 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide?
3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide has a molecular weight of 545.64 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-7-[4-[2-hydroxyethyl(propyl)amino]anilino]-2-oxo-1,6-naphthyridin-3-yl]-N,5-dimethoxybenzamide is sourced from PubChem (CID 143583284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).