tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate

C33H47N5O4 — CID 155545895

About tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate

tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate (PubChem CID 155545895) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate
• PubChem CID: 155545895
• Molecular Formula: C33H47N5O4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.36
• IUPAC Name: tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate
• SMILES: CN1c2ccc(OC(=O)NCCCCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc2CN2CCc3ccccc3C21
• InChI: InChI=1S/C33H47N5O4/c1-33(2,3)42-32(40)37-21-19-36(20-22-37)17-10-6-5-9-16-34-31(39)41-27-13-14-29-26(23-27)24-38-18-15-25-11-7-8-12-28(25)30(38)35(29)4/h7-8,11-14,23,30H,5-6,9-10,15-22,24H2,1-4H3,(H,34,39)
• InChIKey: JWDZYMWCIUELOK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 77.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate (CID 155545895) is tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate is CN1c2ccc(OC(=O)NCCCCCCN3CCN(C(=O)OC(C)(C)C)CC3)cc2CN2CCc3ccccc3C21.

What is the InChIKey of tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate?

The InChIKey is JWDZYMWCIUELOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-33(2,3)42-32(40)37-21-19-36(20-22-37)17-10-6-5-9-16-34-31(39)41-27-13-14-29-26(23-27)24-38-18-15-25-11-7-8-12-28(25)30(38)35(29)4/h7-8,11-14,23,30H,5-6,9-10,15-22,24H2,1-4H3,(H,34,39).

What are the key properties of tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate has a molecular weight of 577.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl)oxycarbonylamino]hexyl]piperazine-1-carboxylate is sourced from PubChem (CID 155545895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).