methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline

C31H43N5O4 — CID 176559724

About methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline

methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline (PubChem CID 176559724) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline.

Molecular Properties

• Compound Name: methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline
• PubChem CID: 176559724
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline
• SMILES: COC(=O)Cn1cc(N(C=O)CCCCCCCCN)ccc1=O.c1ccc2c(N3CCCCC3)cncc2c1
• InChI: InChI=1S/C17H27N3O4.C14H16N2/c1-24-17(23)13-20-12-15(8-9-16(20)22)19(14-21)11-7-5-3-2-4-6-10-18;1-4-8-16(9-5-1)14-11-15-10-12-6-2-3-7-13(12)14/h8-9,12,14H,2-7,10-11,13,18H2,1H3;2-3,6-7,10-11H,1,4-5,8-9H2
• InChIKey: LQIXQXKDIIUQKY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 110.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline?

The IUPAC name of methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline (CID 176559724) is methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline.

What is the SMILES notation for methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline?

The canonical SMILES for methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline is COC(=O)Cn1cc(N(C=O)CCCCCCCCN)ccc1=O.c1ccc2c(N3CCCCC3)cncc2c1.

What is the InChIKey of methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline?

The InChIKey is LQIXQXKDIIUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4.C14H16N2/c1-24-17(23)13-20-12-15(8-9-16(20)22)19(14-21)11-7-5-3-2-4-6-10-18;1-4-8-16(9-5-1)14-11-15-10-12-6-2-3-7-13(12)14/h8-9,12,14H,2-7,10-11,13,18H2,1H3;2-3,6-7,10-11H,1,4-5,8-9H2.

What are the key properties of methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline?

methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline has a molecular weight of 549.72 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[8-aminooctyl(formyl)amino]-2-oxo-1-pyridinyl]acetate;4-piperidin-1-ylisoquinoline is sourced from PubChem (CID 176559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).