4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid

C23H19ClN4O3 — CID 156861573

IUPAC4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C23H19ClN4O3/c24-15-3-1-4-16(12-15)27-22-18-8-10-25-13-19(18)17-7-6-14(11-20(17)28-22)23(31)26-9-2-5-21(29)30/h1,3-4,6-8,10-13H,2,5,9H2,(H,26,31)(H,27,28)(H,29,30)
InChIKeyMDQGKWMQZFHMEF-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.77
Rot. Bonds7

About 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid

4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid (PubChem CID 156861573) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid
PubChem CID156861573
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C23H19ClN4O3/c24-15-3-1-4-16(12-15)27-22-18-8-10-25-13-19(18)17-7-6-14(11-20(17)28-22)23(31)26-9-2-5-21(29)30/h1,3-4,6-8,10-13H,2,5,9H2,(H,26,31)(H,27,28)(H,29,30)
InChIKeyMDQGKWMQZFHMEF-UHFFFAOYSA-N
XLogP4.77
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloroanilino)-N-(2-morpholin-4-ylethyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57876932
N-(2-aminoethyl)-5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57877024
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
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591
Methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate
CID 156861592
US11866436, Example 9
CID 164915010
US11866436, Example 2
CID 164915120

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid (CID 156861573) is 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid?
The InChIKey is MDQGKWMQZFHMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c24-15-3-1-4-16(12-15)27-22-18-8-10-25-13-19(18)17-7-6-14(11-20(17)28-22)23(31)26-9-2-5-21(29)30/h1,3-4,6-8,10-13H,2,5,9H2,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid?
4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid has a molecular weight of 434.88 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]butanoic acid is sourced from PubChem (CID 156861573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).