N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide

C23H29ClN6O3 — CID 71686527

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(CCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12
InChIInChI=1S/C23H29ClN6O3/c1-16-21-17(2)33-27-22(21)23(32)30(26-16)10-7-20(31)25-8-4-9-28-11-13-29(14-12-28)19-6-3-5-18(24)15-19/h3,5-6,15H,4,7-14H2,1-2H3,(H,25,31)
InChIKeyDQDGIABARNAYNB-UHFFFAOYSA-N
MW472.98 g/mol
LogP2.37
Rot. Bonds8

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide (PubChem CID 71686527) has the molecular formula C23H29ClN6O3 and a molecular weight of 472.98 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
PubChem CID71686527
Molecular FormulaC23H29ClN6O3
Molecular Weight472.98 g/mol
Exact Mass472.20
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(CCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12
InChIInChI=1S/C23H29ClN6O3/c1-16-21-17(2)33-27-22(21)23(32)30(26-16)10-7-20(31)25-8-4-9-28-11-13-29(14-12-28)19-6-3-5-18(24)15-19/h3,5-6,15H,4,7-14H2,1-2H3,(H,25,31)
InChIKeyDQDGIABARNAYNB-UHFFFAOYSA-N
XLogP2.37
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)acetamide
CID 53056319
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324439
3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3-methylbutyl)propanamide
CID 71686501
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 71686549
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methoxyacetamide
CID 56783071
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 122176670
3-(3-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662231
3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[(2R)-2-phenylpropyl]propanamide
CID 95990682
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 11754159
N-cyclopropyl-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
CID 71686500
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide (CID 71686527) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide is Cc1nn(CCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)c2noc(C)c12.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide?
The InChIKey is DQDGIABARNAYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3/c1-16-21-17(2)33-27-22(21)23(32)30(26-16)10-7-20(31)25-8-4-9-28-11-13-29(14-12-28)19-6-3-5-18(24)15-19/h3,5-6,15H,4,7-14H2,1-2H3,(H,25,31).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide has a molecular weight of 472.98 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide is sourced from PubChem (CID 71686527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).