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

C32H31N5O4 — CID 3550832

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

6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 3550832) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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: 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 3550832
• Molecular Formula: C32H31N5O4
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.24
• IUPAC Name: 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• SMILES: O=C1C2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H31N5O4/c38-29-20-35(23-13-15-34(16-14-23)19-21-7-2-1-3-8-21)32(39)28-18-26-25-11-4-5-12-27(25)33-30(26)31(36(28)29)22-9-6-10-24(17-22)37(40)41/h1-12,17,23,28,31,33H,13-16,18-20H2
• InChIKey: STHHMEFBLYHIME-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 3550832) is 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1.

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

The InChIKey is STHHMEFBLYHIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c38-29-20-35(23-13-15-34(16-14-23)19-21-7-2-1-3-8-21)32(39)28-18-26-25-11-4-5-12-27(25)33-30(26)31(36(28)29)22-9-6-10-24(17-22)37(40)41/h1-12,17,23,28,31,33H,13-16,18-20H2.

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

6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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 549.63 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzylpiperidin-4-yl)-2-(3-nitrophenyl)-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 3550832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).