5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

C28H29ClFN5O2 — CID 118176306

IUPAC5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC1CCCCN1CCCNc1cc2c(Nc3ccc(F)c(Cl)c3)nc3cc(C(=O)O)ccc3c2cn1
InChIInChI=1S/C28H29ClFN5O2/c1-17-5-2-3-11-35(17)12-4-10-31-26-15-21-22(16-32-26)20-8-6-18(28(36)37)13-25(20)34-27(21)33-19-7-9-24(30)23(29)14-19/h6-9,13-17H,2-5,10-12H2,1H3,(H,31,32)(H,33,34)(H,36,37)
InChIKeyHJEMVDFUDHYSGI-UHFFFAOYSA-N
MW522.02 g/mol
LogP6.69
Rot. Bonds8

About 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 118176306) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID118176306
Molecular FormulaC28H29ClFN5O2
Molecular Weight522.02 g/mol
Exact Mass521.20
IUPAC Name5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESCC1CCCCN1CCCNc1cc2c(Nc3ccc(F)c(Cl)c3)nc3cc(C(=O)O)ccc3c2cn1
InChIInChI=1S/C28H29ClFN5O2/c1-17-5-2-3-11-35(17)12-4-10-31-26-15-21-22(16-32-26)20-8-6-18(28(36)37)13-25(20)34-27(21)33-19-7-9-24(30)23(29)14-19/h6-9,13-17H,2-5,10-12H2,1H3,(H,31,32)(H,33,34)(H,36,37)
InChIKeyHJEMVDFUDHYSGI-UHFFFAOYSA-N
XLogP6.69
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.02
LogP ≤ 56.69
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 118176306) is 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is CC1CCCCN1CCCNc1cc2c(Nc3ccc(F)c(Cl)c3)nc3cc(C(=O)O)ccc3c2cn1.
What is the InChIKey of 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is HJEMVDFUDHYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-17-5-2-3-11-35(17)12-4-10-31-26-15-21-22(16-32-26)20-8-6-18(28(36)37)13-25(20)34-27(21)33-19-7-9-24(30)23(29)14-19/h6-9,13-17H,2-5,10-12H2,1H3,(H,31,32)(H,33,34)(H,36,37).
What are the key properties of 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 522.02 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoroanilino)-3-[3-(2-methylpiperidin-1-yl)propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 118176306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).