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

C32H32N5O4- — CID 163171523

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

(8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 163171523) has the molecular formula C32H32N5O4- and a molecular weight of 550.64 g/mol. Its IUPAC name is (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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: (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 163171523
• Molecular Formula: C32H32N5O4-
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.25
• IUPAC Name: (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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(c3cccc(N([O-])O)c3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H32N5O4/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/h1-12,17,23,28,31,33,40H,13-16,18-20H2/q-1/t28-,31?/m0/s1
• InChIKey: GXHFSFIKSHIHGZ-NPHAVVRNSA-N
• XLogP: 4.21
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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 (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 163171523) is (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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 (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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 (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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(c3cccc(N([O-])O)c3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1.

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

The InChIKey is GXHFSFIKSHIHGZ-NPHAVVRNSA-N. The full InChI is InChI=1S/C32H32N5O4/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/h1-12,17,23,28,31,33,40H,13-16,18-20H2/q-1/t28-,31?/m0/s1.

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

(8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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 550.64 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-6-(1-benzylpiperidin-4-yl)-2-[3-[hydroxy(oxido)amino]phenyl]-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 163171523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).