5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid

C38H25Cl2N7O3 — CID 158032545

IUPAC5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid
SMILESNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C19H13ClN4O.C19H12ClN3O2/c20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h1-10H,(H2,21,25)(H,23,24);1-10H,(H,22,23)(H,24,25)
InChIKeyFHIVRYPKAMLNJE-UHFFFAOYSA-N
MW698.57 g/mol
LogP9.16
Rot. Bonds6

About 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid (PubChem CID 158032545) has the molecular formula C38H25Cl2N7O3 and a molecular weight of 698.57 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid
PubChem CID158032545
Molecular FormulaC38H25Cl2N7O3
Molecular Weight698.57 g/mol
Exact Mass697.14
IUPAC Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid
SMILESNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C19H13ClN4O.C19H12ClN3O2/c20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h1-10H,(H2,21,25)(H,23,24);1-10H,(H,22,23)(H,24,25)
InChIKeyFHIVRYPKAMLNJE-UHFFFAOYSA-N
XLogP9.16
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.57
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Silmitasertib
CID 24748573
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 50941397
5-(3-Chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942441
5-(2-Chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942444
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731
3-Amino-5-(3-chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320897
5-(3-Chloroanilino)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53324882
5-(3-chloroanilino)-N-methylbenzo[c][2,6]naphthyridine-7-carboxamide
CID 57393887
Methyl 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57395611

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid (CID 158032545) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid.
What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid is NC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid?
The InChIKey is FHIVRYPKAMLNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O.C19H12ClN3O2/c20-11-3-1-4-12(9-11)23-19-14-7-8-22-10-16(14)13-5-2-6-15(18(21)25)17(13)24-19;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h1-10H,(H2,21,25)(H,23,24);1-10H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid?
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid has a molecular weight of 698.57 g/mol, XLogP of 9.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxamide;5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid is sourced from PubChem (CID 158032545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).