ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate

C28H33N5O4 — CID 59406671

About ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate

ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59406671) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
• PubChem CID: 59406671
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
• SMILES: CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCCN4CCCC4)cc3)ccc2=O)c1
• InChI: InChI=1S/C28H33N5O4/c1-2-37-28(36)30-24-8-5-7-21(19-24)20-33-26(34)14-13-25(31-33)22-9-11-23(12-10-22)27(35)29-15-6-18-32-16-3-4-17-32/h5,7-14,19H,2-4,6,15-18,20H2,1H3,(H,29,35)(H,30,36)
• InChIKey: WNPHVSNPRJZROY-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate?

The IUPAC name of ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate (CID 59406671) is ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate.

What is the SMILES notation for ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate?

The canonical SMILES for ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cn2nc(-c3ccc(C(=O)NCCCN4CCCC4)cc3)ccc2=O)c1.

What is the InChIKey of ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate?

The InChIKey is WNPHVSNPRJZROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-2-37-28(36)30-24-8-5-7-21(19-24)20-33-26(34)14-13-25(31-33)22-9-11-23(12-10-22)27(35)29-15-6-18-32-16-3-4-17-32/h5,7-14,19H,2-4,6,15-18,20H2,1H3,(H,29,35)(H,30,36).

What are the key properties of ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate?

ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59406671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).