7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one

C52H61N5O5 — CID 170728819

About 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one

7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one (PubChem CID 170728819) has the molecular formula C52H61N5O5 and a molecular weight of 836.09 g/mol. Its IUPAC name is 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one.

Molecular Properties

• Compound Name: 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
• PubChem CID: 170728819
• Molecular Formula: C52H61N5O5
• Molecular Weight: 836.09 g/mol
• Exact Mass: 835.47
• IUPAC Name: 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one
• SMILES: C=C1CCC(N2Cc3c(ccc4c3OCC(C)(C)CN(C(=O)CN3CCN(c5ccc(C6c7ccc(O)cc7CCC6c6ccccc6)cc5)CC3)CCCCC4)C2=O)C(=O)N1
• InChI: InChI=1S/C52H61N5O5/c1-35-13-24-46(50(60)53-35)57-31-45-44(51(57)61)22-16-38-12-8-5-9-25-56(33-52(2,3)34-62-49(38)45)47(59)32-54-26-28-55(29-27-54)40-18-14-37(15-19-40)48-42(36-10-6-4-7-11-36)21-17-39-30-41(58)20-23-43(39)48/h4,6-7,10-11,14-16,18-20,22-23,30,42,46,48,58H,1,5,8-9,12-13,17,21,24-29,31-34H2,2-3H3,(H,53,60)
• InChIKey: VCNUGMPFSOYHFE-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.09
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?

The IUPAC name of 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one (CID 170728819) is 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one.

What is the SMILES notation for 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?

The canonical SMILES for 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one is C=C1CCC(N2Cc3c(ccc4c3OCC(C)(C)CN(C(=O)CN3CCN(c5ccc(C6c7ccc(O)cc7CCC6c6ccccc6)cc5)CC3)CCCCC4)C2=O)C(=O)N1.

What is the InChIKey of 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?

The InChIKey is VCNUGMPFSOYHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N5O5/c1-35-13-24-46(50(60)53-35)57-31-45-44(51(57)61)22-16-38-12-8-5-9-25-56(33-52(2,3)34-62-49(38)45)47(59)32-54-26-28-55(29-27-54)40-18-14-37(15-19-40)48-42(36-10-6-4-7-11-36)21-17-39-30-41(58)20-23-43(39)48/h4,6-7,10-11,14-16,18-20,22-23,30,42,46,48,58H,1,5,8-9,12-13,17,21,24-29,31-34H2,2-3H3,(H,53,60).

What are the key properties of 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one?

7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one has a molecular weight of 836.09 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]acetyl]-9,9-dimethyl-15-(6-methylidene-2-oxopiperidin-3-yl)-11-oxa-7,15-diazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),18-trien-16-one is sourced from PubChem (CID 170728819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).