3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide

C28H33ClN4O3 — CID 70296288

IUPAC3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(CN)(c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C28H33ClN4O3/c1-36-16-4-15-31-27(35)21-6-2-5-20(17-21)25-9-10-26(34)33(32-25)24-11-13-28(19-30,14-12-24)22-7-3-8-23(29)18-22/h2-3,5-10,17-18,24H,4,11-16,19,30H2,1H3,(H,31,35)
InChIKeyLLEVKGNYPFVSGF-UHFFFAOYSA-N
MW509.05 g/mol
LogP4.34
Rot. Bonds9

About 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide

3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide (PubChem CID 70296288) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
PubChem CID70296288
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(CN)(c4cccc(Cl)c4)CC3)n2)c1
InChIInChI=1S/C28H33ClN4O3/c1-36-16-4-15-31-27(35)21-6-2-5-20(17-21)25-9-10-26(34)33(32-25)24-11-13-28(19-30,14-12-24)22-7-3-8-23(29)18-22/h2-3,5-10,17-18,24H,4,11-16,19,30H2,1H3,(H,31,35)
InChIKeyLLEVKGNYPFVSGF-UHFFFAOYSA-N
XLogP4.34
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.05
LogP ≤ 54.34
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 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide (CID 70296288) is 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1cccc(-c2ccc(=O)n(C3CCC(CN)(c4cccc(Cl)c4)CC3)n2)c1.
What is the InChIKey of 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
The InChIKey is LLEVKGNYPFVSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-36-16-4-15-31-27(35)21-6-2-5-20(17-21)25-9-10-26(34)33(32-25)24-11-13-28(19-30,14-12-24)22-7-3-8-23(29)18-22/h2-3,5-10,17-18,24H,4,11-16,19,30H2,1H3,(H,31,35).
What are the key properties of 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide?
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide has a molecular weight of 509.05 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 70296288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).