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

C27H30N5O5- — CID 163127920

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

(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 163127920) has the molecular formula C27H30N5O5- and a molecular weight of 504.57 g/mol. Its IUPAC name is (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• PubChem CID: 163127920
• Molecular Formula: C27H30N5O5-
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.23
• IUPAC Name: (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)CN1CCCN1CCOCC1
• InChI: InChI=1S/C27H30N5O5/c33-24-17-30(10-4-9-29-11-13-37-14-12-29)27(34)23-16-21-20-7-1-2-8-22(20)28-25(21)26(31(23)24)18-5-3-6-19(15-18)32(35)36/h1-3,5-8,15,23,26,28,35H,4,9-14,16-17H2/q-1/t23-,26?/m0/s1
• InChIKey: GZZZRKXJBKJUNQ-ZZHFZYNASA-N
• XLogP: 2.27
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 163127920) is (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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)CN1CCCN1CCOCC1.

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

The InChIKey is GZZZRKXJBKJUNQ-ZZHFZYNASA-N. The full InChI is InChI=1S/C27H30N5O5/c33-24-17-30(10-4-9-29-11-13-37-14-12-29)27(34)23-16-21-20-7-1-2-8-22(20)28-25(21)26(31(23)24)18-5-3-6-19(15-18)32(35)36/h1-3,5-8,15,23,26,28,35H,4,9-14,16-17H2/q-1/t23-,26?/m0/s1.

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

(8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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 504.57 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-[3-[hydroxy(oxido)amino]phenyl]-6-(3-morpholin-4-ylpropyl)-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 163127920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).