4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride

C29H33ClN4O7 — CID 171482799

About 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride

4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride (PubChem CID 171482799) has the molecular formula C29H33ClN4O7 and a molecular weight of 585.06 g/mol. Its IUPAC name is 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride
• PubChem CID: 171482799
• Molecular Formula: C29H33ClN4O7
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.20
• IUPAC Name: 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OCCC(C(=O)O)N(C)C)ccc32)cc1.Cl
• InChI: InChI=1S/C29H32N4O7.ClH/c1-17(34)18-6-8-19(9-7-18)32-27(37)31-14-12-22-25(33(31)28(32)38)21-11-10-20(16-24(21)40-29(22,2)3)39-15-13-23(26(35)36)30(4)5;/h6-12,16,23,25H,13-15H2,1-5H3,(H,35,36);1H
• InChIKey: JKXPGURVIWEOBO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 125.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride?

The IUPAC name of 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride (CID 171482799) is 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride.

What is the SMILES notation for 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride?

The canonical SMILES for 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(OCCC(C(=O)O)N(C)C)ccc32)cc1.Cl.

What is the InChIKey of 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride?

The InChIKey is JKXPGURVIWEOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7.ClH/c1-17(34)18-6-8-19(9-7-18)32-27(37)31-14-12-22-25(33(31)28(32)38)21-11-10-20(16-24(21)40-29(22,2)3)39-15-13-23(26(35)36)30(4)5;/h6-12,16,23,25H,13-15H2,1-5H3,(H,35,36);1H.

What are the key properties of 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride?

4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride has a molecular weight of 585.06 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[15-(4-acetylphenyl)-9,9-dimethyl-14,16-dioxo-8-oxa-13,15,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,10-tetraen-5-yl]oxy]-2-(dimethylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 171482799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).