N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide

C25H27Cl2N5O2 — CID 23647378

IUPACN-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C25H27Cl2N5O2/c26-19-6-1-3-8-21(19)31(17-5-14-29-25(34)18-12-15-28-16-13-18)23-10-11-24(33)32(30-23)22-9-4-2-7-20(22)27/h1-4,6-11,18,28H,5,12-17H2,(H,29,34)
InChIKeyYRJCGFIHLVCSEO-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.18
Rot. Bonds8

About N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide

N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide (PubChem CID 23647378) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide
PubChem CID23647378
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC NameN-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide
SMILESO=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1
InChIInChI=1S/C25H27Cl2N5O2/c26-19-6-1-3-8-21(19)31(17-5-14-29-25(34)18-12-15-28-16-13-18)23-10-11-24(33)32(30-23)22-9-4-2-7-20(22)27/h1-4,6-11,18,28H,5,12-17H2,(H,29,34)
InChIKeyYRJCGFIHLVCSEO-UHFFFAOYSA-N
XLogP4.18
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide (CID 23647378) is N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide is O=C(NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl)C1CCNCC1.
What is the InChIKey of N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide?
The InChIKey is YRJCGFIHLVCSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c26-19-6-1-3-8-21(19)31(17-5-14-29-25(34)18-12-15-28-16-13-18)23-10-11-24(33)32(30-23)22-9-4-2-7-20(22)27/h1-4,6-11,18,28H,5,12-17H2,(H,29,34).
What are the key properties of N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide?
N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-N-[1-(2-chlorophenyl)-6-oxopyridazin-3-yl]anilino)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 23647378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).