5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

C72H73ClFN15O6 — CID 157170308

IUPAC5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
SMILESCNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1Cl)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1F)c1ccncc12
InChIInChI=1S/C24H24ClN5O2.C24H24FN5O2.C24H25N5O2/c2*1-26-24(31)18-6-4-5-16-19-14-27-10-9-17(19)23(29-22(16)18)28-21-8-7-15(13-20(21)25)32-12-11-30(2)3;1-25-24(30)20-6-4-5-18-21-15-26-12-11-19(21)23(28-22(18)20)27-16-7-9-17(10-8-16)31-14-13-29(2)3/h2*4-10,13-14H,11-12H2,1-3H3,(H,26,31)(H,28,29);4-12,15H,13-14H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyANJQUUGGTIGTNC-UHFFFAOYSA-N
MW1298.93 g/mol
LogP12.27
Rot. Bonds21

About 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide

5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide (PubChem CID 157170308) has the molecular formula C72H73ClFN15O6 and a molecular weight of 1298.93 g/mol. Its IUPAC name is 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
PubChem CID157170308
Molecular FormulaC72H73ClFN15O6
Molecular Weight1298.93 g/mol
Exact Mass1297.55
IUPAC Name5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
SMILESCNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1Cl)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1F)c1ccncc12
InChIInChI=1S/C24H24ClN5O2.C24H24FN5O2.C24H25N5O2/c2*1-26-24(31)18-6-4-5-16-19-14-27-10-9-17(19)23(29-22(16)18)28-21-8-7-15(13-20(21)25)32-12-11-30(2)3;1-25-24(30)20-6-4-5-18-21-15-26-12-11-19(21)23(28-22(18)20)27-16-7-9-17(10-8-16)31-14-13-29(2)3/h2*4-10,13-14H,11-12H2,1-3H3,(H,26,31)(H,28,29);4-12,15H,13-14H2,1-3H3,(H,25,30)(H,27,28)
InChIKeyANJQUUGGTIGTNC-UHFFFAOYSA-N
XLogP12.27
TPSA238.14 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001298.93
LogP ≤ 512.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide?
The IUPAC name of 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide (CID 157170308) is 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide.
What is the SMILES notation for 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide?
The canonical SMILES for 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide is CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1Cl)c1ccncc12.CNC(=O)c1cccc2c1nc(Nc1ccc(OCCN(C)C)cc1F)c1ccncc12.
What is the InChIKey of 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide?
The InChIKey is ANJQUUGGTIGTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2.C24H24FN5O2.C24H25N5O2/c2*1-26-24(31)18-6-4-5-16-19-14-27-10-9-17(19)23(29-22(16)18)28-21-8-7-15(13-20(21)25)32-12-11-30(2)3;1-25-24(30)20-6-4-5-18-21-15-26-12-11-19(21)23(28-22(18)20)27-16-7-9-17(10-8-16)31-14-13-29(2)3/h2*4-10,13-14H,11-12H2,1-3H3,(H,26,31)(H,28,29);4-12,15H,13-14H2,1-3H3,(H,25,30)(H,27,28).
What are the key properties of 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide?
5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide has a molecular weight of 1298.93 g/mol, XLogP of 12.27, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]anilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide;5-[4-[2-(dimethylamino)ethoxy]-2-fluoroanilino]-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide is sourced from PubChem (CID 157170308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).