N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide

C27H34ClN5O3 — CID 24962482

About N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide (PubChem CID 24962482) has the molecular formula C27H34ClN5O3 and a molecular weight of 512.05 g/mol. Its IUPAC name is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide
• PubChem CID: 24962482
• Molecular Formula: C27H34ClN5O3
• Molecular Weight: 512.05 g/mol
• Exact Mass: 511.24
• IUPAC Name: N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide
• SMILES: COCCCC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O
• InChI: InChI=1S/C27H34ClN5O3/c1-36-16-3-6-26(34)30-12-4-15-32-14-2-5-22(32)19-33-27(35)23-11-13-29-18-24(23)25(31-33)17-20-7-9-21(28)10-8-20/h7-11,13,18,22H,2-6,12,14-17,19H2,1H3,(H,30,34)/t22-/m1/s1
• InChIKey: WVXNGPRFWACKCF-JOCHJYFZSA-N
• XLogP: 3.43
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.05
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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 N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide?

The IUPAC name of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide (CID 24962482) is N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide.

What is the SMILES notation for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide?

The canonical SMILES for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide is COCCCC(=O)NCCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2cnccc2c1=O.

What is the InChIKey of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide?

The InChIKey is WVXNGPRFWACKCF-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34ClN5O3/c1-36-16-3-6-26(34)30-12-4-15-32-14-2-5-22(32)19-33-27(35)23-11-13-29-18-24(23)25(31-33)17-20-7-9-21(28)10-8-20/h7-11,13,18,22H,2-6,12,14-17,19H2,1H3,(H,30,34)/t22-/m1/s1.

What are the key properties of N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide?

N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide has a molecular weight of 512.05 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-2-[[4-[(4-chlorophenyl)methyl]-1-oxopyrido[3,4-d]pyridazin-2-yl]methyl]pyrrolidin-1-yl]propyl]-4-methoxybutanamide is sourced from PubChem (CID 24962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).