2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde

C30H39N3O4 — CID 174377130

About 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde

2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174377130) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
• PubChem CID: 174377130
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
• SMILES: CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)C)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C30H39N3O4/c1-5-20-16-24(18-34)33(30(31)22-12-10-21(11-13-22)29(35)19(2)3)32-28(20)23-14-15-26(36-4)27(17-23)37-25-8-6-7-9-25/h10-15,17-20,24-25,30H,5-9,16,31H2,1-4H3
• InChIKey: SHMWRRSBEGOSIK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?

The IUPAC name of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174377130) is 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

What is the SMILES notation for 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?

The canonical SMILES for 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde is CCC1CC(C=O)N(C(N)c2ccc(C(=O)C(C)C)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

What is the InChIKey of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?

The InChIKey is SHMWRRSBEGOSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-5-20-16-24(18-34)33(30(31)22-12-10-21(11-13-22)29(35)19(2)3)32-28(20)23-14-15-26(36-4)27(17-23)37-25-8-6-7-9-25/h10-15,17-20,24-25,30H,5-9,16,31H2,1-4H3.

What are the key properties of 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?

2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 505.66 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[4-(2-methylpropanoyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174377130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).