ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate

C27H31N5O6 — CID 155486559

About ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate (PubChem CID 155486559) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
• PubChem CID: 155486559
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)CC1
• InChI: InChI=1S/C27H31N5O6/c1-2-38-27(35)29-10-8-28(9-11-29)26(34)21-14-17-13-20(32(36)37)6-7-23(17)31-15-18-12-19(25(21)31)16-30-22(18)4-3-5-24(30)33/h3-7,13,18-19,21,25H,2,8-12,14-16H2,1H3/t18?,19?,21-,25+/m1/s1
• InChIKey: FMGDNNZIUNNASU-PLDDNXQDSA-N
• XLogP: 2.22
• TPSA: 118.23 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.22
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 ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate (CID 155486559) is ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC4CC(Cn5c4cccc5=O)[C@@H]23)CC1.

What is the InChIKey of ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate?

The InChIKey is FMGDNNZIUNNASU-PLDDNXQDSA-N. The full InChI is InChI=1S/C27H31N5O6/c1-2-38-27(35)29-10-8-28(9-11-29)26(34)21-14-17-13-20(32(36)37)6-7-23(17)31-15-18-12-19(25(21)31)16-30-22(18)4-3-5-24(30)33/h3-7,13,18-19,21,25H,2,8-12,14-16H2,1H3/t18?,19?,21-,25+/m1/s1.

What are the key properties of ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate?

ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 521.57 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 155486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).