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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

C51H64N8O6 — CID 160727921

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 160727921) has the molecular formula C51H64N8O6 and a molecular weight of 885.12 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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
• PubChem CID: 160727921
• Molecular Formula: C51H64N8O6
• Molecular Weight: 885.12 g/mol
• Exact Mass: 884.49
• 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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
• 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)CNCC2
• InChI: InChI=1S/C28H36N4O4.C23H28N4O2/c1-18-8-11-30(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;1-15-6-9-26(10-7-15)23(28)17-3-4-21-19(11-17)20-13-24-8-5-22(20)27(21)14-18-12-25-29-16(18)2/h6-7,14-15,18H,8-13,16-17H2,1-5H3;3-4,11-12,15,24H,5-10,13-14H2,1-2H3
• InChIKey: RTYKCBNDKABHRB-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 144.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.12
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone (CID 160727921) 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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone.

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone 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)CNCC2.

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

The InChIKey is RTYKCBNDKABHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4.C23H28N4O2/c1-18-8-11-30(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;1-15-6-9-26(10-7-15)23(28)17-3-4-21-19(11-17)20-13-24-8-5-22(20)27(21)14-18-12-25-29-16(18)2/h6-7,14-15,18H,8-13,16-17H2,1-5H3;3-4,11-12,15,24H,5-10,13-14H2,1-2H3.

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone?

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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 885.12 g/mol, XLogP of 8.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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;[5-[(5-methyl-1,2-oxazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 160727921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).