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

C22H17ClN4O3 — CID 156861577

IUPAC3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H17ClN4O3/c23-14-2-1-3-15(11-14)26-21-17-6-8-24-12-18(17)16-5-4-13(10-19(16)27-21)22(30)25-9-7-20(28)29/h1-6,8,10-12H,7,9H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyLCXFOSQONAPDDX-UHFFFAOYSA-N
MW420.86 g/mol
LogP4.38
Rot. Bonds6

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

3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid (PubChem CID 156861577) has the molecular formula C22H17ClN4O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid
PubChem CID156861577
Molecular FormulaC22H17ClN4O3
Molecular Weight420.86 g/mol
Exact Mass420.10
IUPAC Name3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C22H17ClN4O3/c23-14-2-1-3-15(11-14)26-21-17-6-8-24-12-18(17)16-5-4-13(10-19(16)27-21)22(30)25-9-7-20(28)29/h1-6,8,10-12H,7,9H2,(H,25,30)(H,26,27)(H,28,29)
InChIKeyLCXFOSQONAPDDX-UHFFFAOYSA-N
XLogP4.38
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid (CID 156861577) is 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid?
The InChIKey is LCXFOSQONAPDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3/c23-14-2-1-3-15(11-14)26-21-17-6-8-24-12-18(17)16-5-4-13(10-19(16)27-21)22(30)25-9-7-20(28)29/h1-6,8,10-12H,7,9H2,(H,25,30)(H,26,27)(H,28,29).
What are the key properties of 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid?
3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid has a molecular weight of 420.86 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 156861577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).