7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

C28H29N4O5- — CID 163179533

About 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide

7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (PubChem CID 163179533) has the molecular formula C28H29N4O5- and a molecular weight of 501.56 g/mol. Its IUPAC name is 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• PubChem CID: 163179533
• Molecular Formula: C28H29N4O5-
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.21
• IUPAC Name: 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide
• SMILES: O=C(NCCc1ccc(O)cc1)C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12
• InChI: InChI=1S/C28H29N4O5/c33-22-7-4-17(5-8-22)10-11-29-28(35)23-14-18-13-21(32(36)37)6-9-25(18)31-15-19-12-20(27(23)31)16-30-24(19)2-1-3-26(30)34/h1-9,13,19-20,23,27,33,36H,10-12,14-16H2,(H,29,35)/q-1
• InChIKey: DJKGQYLYVOLRLT-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 121.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The IUPAC name of 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide (CID 163179533) is 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide.

What is the SMILES notation for 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The canonical SMILES for 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is O=C(NCCc1ccc(O)cc1)C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12.

What is the InChIKey of 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

The InChIKey is DJKGQYLYVOLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N4O5/c33-22-7-4-17(5-8-22)10-11-29-28(35)23-14-18-13-21(32(36)37)6-9-25(18)31-15-19-12-20(27(23)31)16-30-24(19)2-1-3-26(30)34/h1-9,13,19-20,23,27,33,36H,10-12,14-16H2,(H,29,35)/q-1.

What are the key properties of 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide?

7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide has a molecular weight of 501.56 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[hydroxy(oxido)amino]-N-[2-(4-hydroxyphenyl)ethyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carboxamide is sourced from PubChem (CID 163179533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).