2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C40H29Cl2N7O3 — CID 161096043

IUPAC2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.NCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H15ClN4O.C20H14ClN3O2/c21-13-2-1-3-14(9-13)24-20-16-6-7-23-11-17(16)15-5-4-12(19(26)10-22)8-18(15)25-20;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h1-9,11H,10,22H2,(H,24,25);2-11H,1H3,(H,23,24)
InChIKeyUHUPKWKUQPJZDQ-UHFFFAOYSA-N
MW726.62 g/mol
LogP9.29
Rot. Bonds7

About 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 161096043) has the molecular formula C40H29Cl2N7O3 and a molecular weight of 726.62 g/mol. Its IUPAC name is 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID161096043
Molecular FormulaC40H29Cl2N7O3
Molecular Weight726.62 g/mol
Exact Mass725.17
IUPAC Name2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.NCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H15ClN4O.C20H14ClN3O2/c21-13-2-1-3-14(9-13)24-20-16-6-7-23-11-17(16)15-5-4-12(19(26)10-22)8-18(15)25-20;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h1-9,11H,10,22H2,(H,24,25);2-11H,1H3,(H,23,24)
InChIKeyUHUPKWKUQPJZDQ-UHFFFAOYSA-N
XLogP9.29
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.62
LogP ≤ 59.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]-4-oxobutanoic acid
CID 160845537
azanium 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 53241016
5-(3-chloroanilino)-N-prop-2-ynylbenzo[c][2,6]naphthyridine-8-carboxamide
CID 164616625
1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethenol
CID 149488151
5-(3-chloroanilino)-N-[2-(dimethylamino)ethyl]benzo[c][2,6]naphthyridine-8-carboxamide
CID 156861584
methyl 5-[2-[3-(2-aminoethyl)phenyl]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 171066233
methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
CID 25252836
5-(3-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942443
3-amino-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 58485097
5-(4-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
CID 50942445
5-(4-hydroxyanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 136602231
5-[2-[(4S)-4-[(3-chlorophenyl)methylamino]pentoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
CID 171066325

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 161096043) is 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.NCC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is UHUPKWKUQPJZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.C20H14ClN3O2/c21-13-2-1-3-14(9-13)24-20-16-6-7-23-11-17(16)15-5-4-12(19(26)10-22)8-18(15)25-20;1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h1-9,11H,10,22H2,(H,24,25);2-11H,1H3,(H,23,24).
What are the key properties of 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 726.62 g/mol, XLogP of 9.29, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(3-chloroanilino)benzo[c][2,6]naphthyridin-8-yl]ethanone;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 161096043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).