N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

C31H33N5O5 — CID 163160178

About N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide

N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (PubChem CID 163160178) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

Molecular Properties

• Compound Name: N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• PubChem CID: 163160178
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide
• SMILES: CNC(=O)C1Cc2ccccc2CN1C(=O)C1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12
• InChI: InChI=1S/C31H33N5O5/c1-32-30(38)27-14-18-5-2-3-6-19(18)15-35(27)31(39)24-13-20-12-23(36(40)41)9-10-26(20)34-16-21-11-22(29(24)34)17-33-25(21)7-4-8-28(33)37/h2-10,12,21-22,24,27,29,36,40H,11,13-17H2,1H3,(H,32,38)
• InChIKey: QRMLIUVCMKIYCZ-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The IUPAC name of N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide (CID 163160178) is N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide.

What is the SMILES notation for N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The canonical SMILES for N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is CNC(=O)C1Cc2ccccc2CN1C(=O)C1Cc2cc([NH+]([O-])O)ccc2N2CC3CC(Cn4c3cccc4=O)C12.

What is the InChIKey of N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

The InChIKey is QRMLIUVCMKIYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-32-30(38)27-14-18-5-2-3-6-19(18)15-35(27)31(39)24-13-20-12-23(36(40)41)9-10-26(20)34-16-21-11-22(29(24)34)17-33-25(21)7-4-8-28(33)37/h2-10,12,21-22,24,27,29,36,40H,11,13-17H2,1H3,(H,32,38).

What are the key properties of N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide?

N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide has a molecular weight of 555.64 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-7-amine oxide is sourced from PubChem (CID 163160178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).