methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate

C29H41N5O3 — CID 153342672

About methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate

methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate (PubChem CID 153342672) has the molecular formula C29H41N5O3 and a molecular weight of 507.68 g/mol. Its IUPAC name is methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
• PubChem CID: 153342672
• Molecular Formula: C29H41N5O3
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.32
• IUPAC Name: methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate
• SMILES: CCc1ccc(CCCCN(CCOC)CCC(Nc2ccnc3ccccc23)C(=O)OC)nc1NC
• InChI: InChI=1S/C29H41N5O3/c1-5-22-13-14-23(32-28(22)30-2)10-8-9-18-34(20-21-36-3)19-16-27(29(35)37-4)33-26-15-17-31-25-12-7-6-11-24(25)26/h6-7,11-15,17,27H,5,8-10,16,18-21H2,1-4H3,(H,30,32)(H,31,33)
• InChIKey: JWDQMZJMJCQYAO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate?

The IUPAC name of methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate (CID 153342672) is methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate.

What is the SMILES notation for methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate?

The canonical SMILES for methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate is CCc1ccc(CCCCN(CCOC)CCC(Nc2ccnc3ccccc23)C(=O)OC)nc1NC.

What is the InChIKey of methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate?

The InChIKey is JWDQMZJMJCQYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N5O3/c1-5-22-13-14-23(32-28(22)30-2)10-8-9-18-34(20-21-36-3)19-16-27(29(35)37-4)33-26-15-17-31-25-12-7-6-11-24(25)26/h6-7,11-15,17,27H,5,8-10,16,18-21H2,1-4H3,(H,30,32)(H,31,33).

What are the key properties of methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate?

methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate has a molecular weight of 507.68 g/mol, XLogP of 4.55, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-(quinolin-4-ylamino)butanoate is sourced from PubChem (CID 153342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).