(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C32H31ClN4O2 — CID 171663396

About (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 171663396) has the molecular formula C32H31ClN4O2 and a molecular weight of 539.08 g/mol. Its IUPAC name is (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

• Compound Name: (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 171663396
• Molecular Formula: C32H31ClN4O2
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.21
• IUPAC Name: (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H31ClN4O2/c33-23-12-10-22(11-13-23)31-30-26(25-8-4-5-9-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-14-16-35(17-15-24)19-21-6-2-1-3-7-21/h1-13,24,28,31,34H,14-20H2/t28-,31-/m0/s1
• InChIKey: APBOTHAJXNJXCI-IZEXYCQBSA-N
• XLogP: 5.17
• TPSA: 59.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The IUPAC name of (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 171663396) is (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

What is the SMILES notation for (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The canonical SMILES for (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

The InChIKey is APBOTHAJXNJXCI-IZEXYCQBSA-N. The full InChI is InChI=1S/C32H31ClN4O2/c33-23-12-10-22(11-13-23)31-30-26(25-8-4-5-9-27(25)34-30)18-28-32(39)36(20-29(38)37(28)31)24-14-16-35(17-15-24)19-21-6-2-1-3-7-21/h1-13,24,28,31,34H,14-20H2/t28-,31-/m0/s1.

What are the key properties of (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?

(2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 539.08 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S)-6-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 171663396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).