tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C56H72N8O8 — CID 158721117

About tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 158721117) has the molecular formula C56H72N8O8 and a molecular weight of 985.24 g/mol. Its IUPAC name is tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• PubChem CID: 158721117
• Molecular Formula: C56H72N8O8
• Molecular Weight: 985.24 g/mol
• Exact Mass: 984.55
• IUPAC Name: tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
• SMILES: Cc1oncc1Cn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.Cc1oncc1Cn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2
• InChI: InChI=1S/2C28H36N4O4/c2*1-18-8-11-30(12-9-18)26(33)20-6-7-24-22(14-20)23-17-31(27(34)35-28(3,4)5)13-10-25(23)32(24)16-21-15-29-36-19(21)2/h2*6-7,14-15,18H,8-13,16-17H2,1-5H3
• InChIKey: IJXSRQVOCNHTSN-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 161.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The IUPAC name of tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 158721117) is tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is Cc1oncc1Cn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.Cc1oncc1Cn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.

What is the InChIKey of tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

The InChIKey is IJXSRQVOCNHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36N4O4/c2*1-18-8-11-30(12-9-18)26(33)20-6-7-24-22(14-20)23-17-31(27(34)35-28(3,4)5)13-10-25(23)32(24)16-21-15-29-36-19(21)2/h2*6-7,14-15,18H,8-13,16-17H2,1-5H3.

What are the key properties of tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?

tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 985.24 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(5-methyl-1,2-oxazol-4-yl)methyl]-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 158721117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).