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

C23H19ClN4O3 — CID 156861592

IUPACmethyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C23H19ClN4O3/c1-31-21(29)8-10-26-23(30)14-5-6-17-19-13-25-9-7-18(19)22(28-20(17)11-14)27-16-4-2-3-15(24)12-16/h2-7,9,11-13H,8,10H2,1H3,(H,26,30)(H,27,28)
InChIKeyTXCAPEKRDSTPOS-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.47
Rot. Bonds6

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

methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate (PubChem CID 156861592) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate
PubChem CID156861592
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Namemethyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C23H19ClN4O3/c1-31-21(29)8-10-26-23(30)14-5-6-17-19-13-25-9-7-18(19)22(28-20(17)11-14)27-16-4-2-3-15(24)12-16/h2-7,9,11-13H,8,10H2,1H3,(H,26,30)(H,27,28)
InChIKeyTXCAPEKRDSTPOS-UHFFFAOYSA-N
XLogP4.47
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate (CID 156861592) is methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate?
The InChIKey is TXCAPEKRDSTPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-21(29)8-10-26-23(30)14-5-6-17-19-13-25-9-7-18(19)22(28-20(17)11-14)27-16-4-2-3-15(24)12-16/h2-7,9,11-13H,8,10H2,1H3,(H,26,30)(H,27,28).
What are the key properties of methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate?
methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate has a molecular weight of 434.88 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 156861592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).