2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C26H25ClN4O2 — CID 156861580

IUPAC2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCC1CCCCN1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H25ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h3-4,6-9,12,14-16,19,29H,1-2,5,10-11,13H2,(H,30,31)
InChIKeyRULBHMSATWLVQS-UHFFFAOYSA-N
MW460.97 g/mol
LogP5.87
Rot. Bonds6

About 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861580) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861580
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCC1CCCCN1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H25ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h3-4,6-9,12,14-16,19,29H,1-2,5,10-11,13H2,(H,30,31)
InChIKeyRULBHMSATWLVQS-UHFFFAOYSA-N
XLogP5.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.97
LogP ≤ 55.87
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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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
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
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 50941397
5-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942245
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861580) is 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCC1CCCCN1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is RULBHMSATWLVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h3-4,6-9,12,14-16,19,29H,1-2,5,10-11,13H2,(H,30,31).
What are the key properties of 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 460.97 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).