5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C26H27ClN4O3 — CID 164915179

IUPAC5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H27ClN4O3/c27-20-5-3-4-18(14-20)16-28-9-1-2-12-34-13-11-30-25-22-8-10-29-17-23(22)21-7-6-19(26(32)33)15-24(21)31-25/h3-8,10,14-15,17,28H,1-2,9,11-13,16H2,(H,30,31)(H,32,33)
InChIKeyKVFJYXRZONDRPG-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.13
Rot. Bonds12

About 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 164915179) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID164915179
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H27ClN4O3/c27-20-5-3-4-18(14-20)16-28-9-1-2-12-34-13-11-30-25-22-8-10-29-17-23(22)21-7-6-19(26(32)33)15-24(21)31-25/h3-8,10,14-15,17,28H,1-2,9,11-13,16H2,(H,30,31)(H,32,33)
InChIKeyKVFJYXRZONDRPG-UHFFFAOYSA-N
XLogP5.13
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid with MolForge

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Related Compounds

Silmitasertib
CID 24748573
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 25253151
US11866436, Example 15
CID 164915034
US11866436, Example 88
CID 164915076
US11866436, Example 54
CID 164915217
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
5-(3-chloroanilino)-N-(2-morpholin-4-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57876932
CK2 Inhibitor 2
CID 156621381
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861582
2-Hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861586

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 164915179) is 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCOCCCCNCc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is KVFJYXRZONDRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c27-20-5-3-4-18(14-20)16-28-9-1-2-12-34-13-11-30-25-22-8-10-29-17-23(22)21-7-6-19(26(32)33)15-24(21)31-25/h3-8,10,14-15,17,28H,1-2,9,11-13,16H2,(H,30,31)(H,32,33).
What are the key properties of 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 478.98 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-chlorophenyl)methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 164915179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).