2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C56H72N2O11 — CID 159069961

About 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 159069961) has the molecular formula C56H72N2O11 and a molecular weight of 949.19 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 159069961
• Molecular Formula: C56H72N2O11
• Molecular Weight: 949.19 g/mol
• Exact Mass: 948.51
• IUPAC Name: 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)O.CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCc1ccc(OC)cc1.COc1ccc(CCCCO)cc1
• InChI: InChI=1S/C28H35NO5.C17H21NO4.C11H16O2/c1-5-28(2,3)25(30)26(31)29-19-22-12-7-6-11-21(22)18-24(29)27(32)34-17-9-8-10-20-13-15-23(33-4)16-14-20;1-4-17(2,3)14(19)15(20)18-10-12-8-6-5-7-11(12)9-13(18)16(21)22;1-13-11-7-5-10(6-8-11)4-2-3-9-12/h6-7,11-16,24H,5,8-10,17-19H2,1-4H3;5-8,13H,4,9-10H2,1-3H3,(H,21,22);5-8,12H,2-4,9H2,1H3
• InChIKey: JZNDXOUQOHPKJO-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 177.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.19
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 159069961) is 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)O.CCC(C)(C)C(=O)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCc1ccc(OC)cc1.COc1ccc(CCCCO)cc1.

What is the InChIKey of 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is JZNDXOUQOHPKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5.C17H21NO4.C11H16O2/c1-5-28(2,3)25(30)26(31)29-19-22-12-7-6-11-21(22)18-24(29)27(32)34-17-9-8-10-20-13-15-23(33-4)16-14-20;1-4-17(2,3)14(19)15(20)18-10-12-8-6-5-7-11(12)9-13(18)16(21)22;1-13-11-7-5-10(6-8-11)4-2-3-9-12/h6-7,11-16,24H,5,8-10,17-19H2,1-4H3;5-8,13H,4,9-10H2,1-3H3,(H,21,22);5-8,12H,2-4,9H2,1H3.

What are the key properties of 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 949.19 g/mol, XLogP of 8.56, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;4-(4-methoxyphenyl)butan-1-ol;4-(4-methoxyphenyl)butyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 159069961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).