N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide

C29H39N3O6 — CID 21326302

About N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide

N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide (PubChem CID 21326302) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide
• PubChem CID: 21326302
• Molecular Formula: C29H39N3O6
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.28
• IUPAC Name: N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide
• SMILES: COc1ccc(CCNCC(O)COc2cc(NC(=O)C3CCCCC3)cc3c2CCC(=O)N3)cc1OC
• InChI: InChI=1S/C29H39N3O6/c1-36-25-10-8-19(14-27(25)37-2)12-13-30-17-22(33)18-38-26-16-21(15-24-23(26)9-11-28(34)32-24)31-29(35)20-6-4-3-5-7-20/h8,10,14-16,20,22,30,33H,3-7,9,11-13,17-18H2,1-2H3,(H,31,35)(H,32,34)
• InChIKey: VZEQGNDIZJZRSX-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 118.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	4
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-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide?

The IUPAC name of N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide (CID 21326302) is N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide is COc1ccc(CCNCC(O)COc2cc(NC(=O)C3CCCCC3)cc3c2CCC(=O)N3)cc1OC.

What is the InChIKey of N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide?

The InChIKey is VZEQGNDIZJZRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-36-25-10-8-19(14-27(25)37-2)12-13-30-17-22(33)18-38-26-16-21(15-24-23(26)9-11-28(34)32-24)31-29(35)20-6-4-3-5-7-20/h8,10,14-16,20,22,30,33H,3-7,9,11-13,17-18H2,1-2H3,(H,31,35)(H,32,34).

What are the key properties of N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide?

N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide has a molecular weight of 525.65 g/mol, XLogP of 3.68, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide is sourced from PubChem (CID 21326302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).