(2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

C31H31N5O5 — CID 171157188

About (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

(2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 171157188) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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: (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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: 171157188
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C31H31N5O5/c37-28-5-1-3-25-20-9-18(14-33(25)28)13-32(15-20)31(39)24-12-19-11-23(36(40)41)7-8-27(19)35-16-21-10-22(30(24)35)17-34-26(21)4-2-6-29(34)38/h1-8,11,18,20-22,24,30H,9-10,12-17H2/t18?,20?,21?,22?,24-,30+/m1/s1
• InChIKey: LQOACCWBVXTFMI-PKOHATFESA-N
• XLogP: 2.73
• TPSA: 110.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one (CID 171157188) is (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC3CC(Cn4c3cccc4=O)[C@@H]12)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 LQOACCWBVXTFMI-PKOHATFESA-N. The full InChI is InChI=1S/C31H31N5O5/c37-28-5-1-3-25-20-9-18(14-33(25)28)13-32(15-20)31(39)24-12-19-11-23(36(40)41)7-8-27(19)35-16-21-10-22(30(24)35)17-34-26(21)4-2-6-29(34)38/h1-8,11,18,20-22,24,30H,9-10,12-17H2/t18?,20?,21?,22?,24-,30+/m1/s1.

What are the key properties of (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one?

(2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 553.62 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-7-nitro-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-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 171157188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).