2-[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]piperazine-1-carboxylic acid;hydrochloride

C28H30ClN5O6 — CID 171482771

About 2-[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]piperazine-1-carboxylic acid;hydrochloride

2-[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]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 171482771) has the molecular formula C28H30ClN5O6 and a molecular weight of 568.03 g/mol. Its IUPAC name is 2-[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]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[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]piperazine-1-carboxylic acid;hydrochloride
• PubChem CID: 171482771
• Molecular Formula: C28H30ClN5O6
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.19
• IUPAC Name: 2-[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]piperazine-1-carboxylic acid;hydrochloride
• SMILES: CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(C4CNCCN4C(=O)O)ccc32)cc1.Cl
• InChI: InChI=1S/C28H29N5O6.ClH/c1-16(34)17-4-7-19(8-5-17)32-25(35)31-12-10-21-24(33(31)26(32)36)20-9-6-18(14-23(20)39-28(21,2)3)22-15-29-11-13-30(22)27(37)38;/h4-10,14,22,24,29H,11-13,15H2,1-3H3,(H,37,38);1H
• InChIKey: GUCDZOWEVWUGQS-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]piperazine-1-carboxylic acid;hydrochloride?

The IUPAC name of 2-[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]piperazine-1-carboxylic acid;hydrochloride (CID 171482771) is 2-[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]piperazine-1-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[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]piperazine-1-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[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]piperazine-1-carboxylic acid;hydrochloride is CC(=O)c1ccc(-n2c(=O)n3n(c2=O)C2C(=CC3)C(C)(C)Oc3cc(C4CNCCN4C(=O)O)ccc32)cc1.Cl.

What is the InChIKey of 2-[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]piperazine-1-carboxylic acid;hydrochloride?

The InChIKey is GUCDZOWEVWUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6.ClH/c1-16(34)17-4-7-19(8-5-17)32-25(35)31-12-10-21-24(33(31)26(32)36)20-9-6-18(14-23(20)39-28(21,2)3)22-15-29-11-13-30(22)27(37)38;/h4-10,14,22,24,29H,11-13,15H2,1-3H3,(H,37,38);1H.

What are the key properties of 2-[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]piperazine-1-carboxylic acid;hydrochloride?

2-[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]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 568.03 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 171482771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).