tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate

C30H36N4O5 — CID 71526019

About tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 71526019) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 71526019
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1
• InChI: InChI=1S/C30H36N4O5/c1-30(2,3)39-29(37)33-16-14-32(15-17-33)19-22-12-13-25-26(27(22)35)23-6-4-5-7-24(23)34(25)18-20-8-10-21(11-9-20)28(36)31-38/h4-11,22,38H,12-19H2,1-3H3,(H,31,36)
• InChIKey: XDLGBDKJODSVNK-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate (CID 71526019) is tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2=O)CC1.

What is the InChIKey of tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate?

The InChIKey is XDLGBDKJODSVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-30(2,3)39-29(37)33-16-14-32(15-17-33)19-22-12-13-25-26(27(22)35)23-6-4-5-7-24(23)34(25)18-20-8-10-21(11-9-20)28(36)31-38/h4-11,22,38H,12-19H2,1-3H3,(H,31,36).

What are the key properties of tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[9-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-oxo-2,3-dihydro-1H-carbazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71526019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).