tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate

C30H34N4O5 — CID 167192862

About tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate (PubChem CID 167192862) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate
• PubChem CID: 167192862
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate
• SMILES: [H]/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C3=O
• InChI: InChI=1S/C30H34N4O5/c1-29(2,3)39-28(37)34-12-10-33(11-13-34)24(35)17-38-19-7-9-20-22(15-19)30(4,5)27-25(26(20)36)21-8-6-18(16-31)14-23(21)32-27/h6-9,14-16,31-32H,10-13,17H2,1-5H3/b31-16+
• InChIKey: LJYRLGAMWKHICE-WCMJOSRZSA-N
• XLogP: 4.49
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate (CID 167192862) is tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate is [H]/N=C/c1ccc2c3c([nH]c2c1)C(C)(C)c1cc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1C3=O.

What is the InChIKey of tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate?

The InChIKey is LJYRLGAMWKHICE-WCMJOSRZSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-29(2,3)39-28(37)34-12-10-33(11-13-34)24(35)17-38-19-7-9-20-22(15-19)30(4,5)27-25(26(20)36)21-8-6-18(16-31)14-23(21)32-27/h6-9,14-16,31-32H,10-13,17H2,1-5H3/b31-16+.

What are the key properties of tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(3-methanimidoyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 167192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).