5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C39H26Cl2N10O — CID 159851070

IUPAC5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESClc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1.NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H13ClN6.C19H13ClN4O/c21-12-3-1-4-13(9-12)25-20-15-7-8-22-10-17(15)14-5-2-6-16(18(14)26-20)19-23-11-24-27-19;20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19/h1-11H,(H,25,26)(H,23,24,27);1-10H,(H2,21,25)(H,23,24)
InChIKeyNPYCDVWBUIHMQU-UHFFFAOYSA-N
MW721.61 g/mol
LogP9.24
Rot. Bonds6

About 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 159851070) has the molecular formula C39H26Cl2N10O and a molecular weight of 721.61 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
PubChem CID159851070
Molecular FormulaC39H26Cl2N10O
Molecular Weight721.61 g/mol
Exact Mass720.17
IUPAC Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
SMILESClc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1.NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H13ClN6.C19H13ClN4O/c21-12-3-1-4-13(9-12)25-20-15-7-8-22-10-17(15)14-5-2-6-16(18(14)26-20)19-23-11-24-27-19;20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19/h1-11H,(H,25,26)(H,23,24,27);1-10H,(H2,21,25)(H,23,24)
InChIKeyNPYCDVWBUIHMQU-UHFFFAOYSA-N
XLogP9.24
TPSA160.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.61
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 44222957
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxamide
CID 57402606
N-[8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155516849
N-[4-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155523628
N-[6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-4-(cyclohexylamino)-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 155543476
5-(3-chloroanilino)-N,N-dimethylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57395612
US10023557, Example 272
CID 124182986
US10023557, Example 273
CID 124183115
US10023557, Example 266
CID 124181931
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-(1,3-dimethylpyrazol-4-yl)quinazoline-8-carboxamide
CID 170195845
N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-8-carboxamide
CID 16674357
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-8-carboxamide
CID 16668027

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 159851070) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.
What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is Clc1cccc(Nc2nc3c(-c4ncn[nH]4)cccc3c3cnccc23)c1.NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
The InChIKey is NPYCDVWBUIHMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6.C19H13ClN4O/c21-12-3-1-4-13(9-12)25-20-15-7-8-22-10-17(15)14-5-2-6-16(18(14)26-20)19-23-11-24-27-19;20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19/h1-11H,(H,25,26)(H,23,24,27);1-10H,(H2,21,25)(H,23,24).
What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 721.61 g/mol, XLogP of 9.24, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;N-(3-chlorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 159851070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).