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

C32H36N4O4 — CID 174395656

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

2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (PubChem CID 174395656) has the molecular formula C32H36N4O4 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde
• PubChem CID: 174395656
• Molecular Formula: C32H36N4O4
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.27
• IUPAC Name: 2-[amino-[4-(pyridine-3-carbonyl)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)c3cccnc3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1
• InChI: InChI=1S/C32H36N4O4/c1-3-21-17-26(20-37)36(32(33)23-12-10-22(11-13-23)31(38)25-7-6-16-34-19-25)35-30(21)24-14-15-28(39-2)29(18-24)40-27-8-4-5-9-27/h6-7,10-16,18-21,26-27,32H,3-5,8-9,17,33H2,1-2H3
• InChIKey: VEKNLLYOXKWWFP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 107.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde (CID 174395656) is 2-[amino-[4-(pyridine-3-carbonyl)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-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde?

The canonical SMILES for 2-[amino-[4-(pyridine-3-carbonyl)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)c3cccnc3)cc2)N=C1c1ccc(OC)c(OC2CCCC2)c1.

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

The InChIKey is VEKNLLYOXKWWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4/c1-3-21-17-26(20-37)36(32(33)23-12-10-22(11-13-23)31(38)25-7-6-16-34-19-25)35-30(21)24-14-15-28(39-2)29(18-24)40-27-8-4-5-9-27/h6-7,10-16,18-21,26-27,32H,3-5,8-9,17,33H2,1-2H3.

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

2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde has a molecular weight of 540.66 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[4-(pyridine-3-carbonyl)phenyl]methyl]-6-(3-cyclopentyloxy-4-methoxyphenyl)-5-ethyl-4,5-dihydro-3H-pyridazine-3-carbaldehyde is sourced from PubChem (CID 174395656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).