5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide

C23H21ClN4O — CID 57395624

IUPAC5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide
SMILESCC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIInChI=1S/C23H21ClN4O/c1-14(2)12-26-23(29)17-7-5-6-15-18-13-25-11-10-16(18)22(28-21(15)17)27-20-9-4-3-8-19(20)24/h3-11,13-14H,12H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXLHVTKIMNYRMGW-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.57
Rot. Bonds5

About 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide

5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide (PubChem CID 57395624) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide
PubChem CID57395624
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide
SMILESCC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIInChI=1S/C23H21ClN4O/c1-14(2)12-26-23(29)17-7-5-6-15-18-13-25-11-10-16(18)22(28-21(15)17)27-20-9-4-3-8-19(20)24/h3-11,13-14H,12H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyXLHVTKIMNYRMGW-UHFFFAOYSA-N
XLogP5.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide?
The IUPAC name of 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide (CID 57395624) is 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide.
What is the SMILES notation for 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide?
The canonical SMILES for 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide is CC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12.
What is the InChIKey of 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide?
The InChIKey is XLHVTKIMNYRMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-14(2)12-26-23(29)17-7-5-6-15-18-13-25-11-10-16(18)22(28-21(15)17)27-20-9-4-3-8-19(20)24/h3-11,13-14H,12H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide?
5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroanilino)-N-(2-methylpropyl)benzo[c][2,6]naphthyridine-7-carboxamide is sourced from PubChem (CID 57395624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).