ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate

C30H29Cl2N5O5 — CID 168812527

About ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate

ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate (PubChem CID 168812527) has the molecular formula C30H29Cl2N5O5 and a molecular weight of 610.50 g/mol. Its IUPAC name is ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate
• PubChem CID: 168812527
• Molecular Formula: C30H29Cl2N5O5
• Molecular Weight: 610.50 g/mol
• Exact Mass: 609.15
• IUPAC Name: ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate
• SMILES: CCOC(=O)CCNCc1ccc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C30H29Cl2N5O5/c1-4-42-25(38)14-15-33-17-18-11-12-23(36-29(18)41-3)21-9-5-7-19(26(21)31)20-8-6-10-24(27(20)32)35-28(39)22-13-16-34-37(2)30(22)40/h5-13,16,33H,4,14-15,17H2,1-3H3,(H,35,39)
• InChIKey: RSPWJSVKWCDIQE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 124.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate?

The IUPAC name of ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate (CID 168812527) is ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate.

What is the SMILES notation for ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate?

The canonical SMILES for ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate is CCOC(=O)CCNCc1ccc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)nc1OC.

What is the InChIKey of ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate?

The InChIKey is RSPWJSVKWCDIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N5O5/c1-4-42-25(38)14-15-33-17-18-11-12-23(36-29(18)41-3)21-9-5-7-19(26(21)31)20-8-6-10-24(27(20)32)35-28(39)22-13-16-34-37(2)30(22)40/h5-13,16,33H,4,14-15,17H2,1-3H3,(H,35,39).

What are the key properties of ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate?

ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate has a molecular weight of 610.50 g/mol, XLogP of 5.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate is sourced from PubChem (CID 168812527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).