7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

C31H30N5O4- — CID 163183152

About 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (PubChem CID 163183152) has the molecular formula C31H30N5O4- and a molecular weight of 536.61 g/mol. Its IUPAC name is 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.

Molecular Properties

• Compound Name: 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
• PubChem CID: 163183152
• Molecular Formula: C31H30N5O4-
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.23
• IUPAC Name: 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one
• SMILES: O=C(C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12)N1CCc2c([nH]c3ccccc23)C1
• InChI: InChI=1S/C31H30N5O4/c37-29-7-3-6-27-19-12-20(16-34(27)29)30-24(14-18-13-21(36(39)40)8-9-28(18)35(30)15-19)31(38)33-11-10-23-22-4-1-2-5-25(22)32-26(23)17-33/h1-9,13,19-20,24,30,32,39H,10-12,14-17H2/q-1
• InChIKey: BCFCRAIXMUHVPI-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 107.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.77
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 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The IUPAC name of 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (CID 163183152) is 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one.

What is the SMILES notation for 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The canonical SMILES for 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is O=C(C1Cc2cc(N([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12)N1CCc2c([nH]c3ccccc23)C1.

What is the InChIKey of 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

The InChIKey is BCFCRAIXMUHVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N5O4/c37-29-7-3-6-27-19-12-20(16-34(27)29)30-24(14-18-13-21(36(39)40)8-9-28(18)35(30)15-19)31(38)33-11-10-23-22-4-1-2-5-25(22)32-26(23)17-33/h1-9,13,19-20,24,30,32,39H,10-12,14-17H2/q-1.

What are the key properties of 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one has a molecular weight of 536.61 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[hydroxy(oxido)amino]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one is sourced from PubChem (CID 163183152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).