tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate

C32H33N5O3 — CID 153455087

About tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 153455087) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 153455087
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3)c2c1
• InChI: InChI=1S/C32H33N5O3/c1-32(2,3)40-31(39)37-17-15-36(16-18-37)30(38)25-8-7-23-19-22(5-6-24(23)20-25)11-13-34-29-12-14-35-28-10-9-26(33-4)21-27(28)29/h5-10,12,14,19-21H,11,13,15-18H2,1-3H3,(H,34,35)
• InChIKey: FLSUYAATRUCZPZ-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 79.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate (CID 153455087) is tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)ccc4c3)c2c1.

What is the InChIKey of tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is FLSUYAATRUCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-32(2,3)40-31(39)37-17-15-36(16-18-37)30(38)25-8-7-23-19-22(5-6-24(23)20-25)11-13-34-29-12-14-35-28-10-9-26(33-4)21-27(28)29/h5-10,12,14,19-21H,11,13,15-18H2,1-3H3,(H,34,35).

What are the key properties of tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 153455087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).