tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide

C51H56N10O3 — CID 159349446

About tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide

tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide (PubChem CID 159349446) has the molecular formula C51H56N10O3 and a molecular weight of 857.08 g/mol. Its IUPAC name is tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide.

Molecular Properties

• Compound Name: tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide
• PubChem CID: 159349446
• Molecular Formula: C51H56N10O3
• Molecular Weight: 857.08 g/mol
• Exact Mass: 856.45
• IUPAC Name: tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide
• SMILES: CC(=O)N(c1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCNCC1.Cn1ccc2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)cc4nccnc34)cc21
• InChI: InChI=1S/C27H31N5O2.C24H25N5O/c1-27(2,3)34-26(33)32-13-8-20(9-14-32)30-21-16-22(25-23(17-21)28-10-11-29-25)19-6-5-18-7-12-31(4)24(18)15-19;1-16(30)29(19-5-8-25-9-6-19)20-14-21(24-22(15-20)26-10-11-27-24)18-4-3-17-7-12-28(2)23(17)13-18/h5-7,10-12,15-17,20,30H,8-9,13-14H2,1-4H3;3-4,7,10-15,19,25H,5-6,8-9H2,1-2H3
• InChIKey: LHDIKQLVXPXLMV-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 135.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.08
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide?

The IUPAC name of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide (CID 159349446) is tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide.

What is the SMILES notation for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide?

The canonical SMILES for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide is CC(=O)N(c1cc(-c2ccc3ccn(C)c3c2)c2nccnc2c1)C1CCNCC1.Cn1ccc2ccc(-c3cc(NC4CCN(C(=O)OC(C)(C)C)CC4)cc4nccnc34)cc21.

What is the InChIKey of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide?

The InChIKey is LHDIKQLVXPXLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.C24H25N5O/c1-27(2,3)34-26(33)32-13-8-20(9-14-32)30-21-16-22(25-23(17-21)28-10-11-29-25)19-6-5-18-7-12-31(4)24(18)15-19;1-16(30)29(19-5-8-25-9-6-19)20-14-21(24-22(15-20)26-10-11-27-24)18-4-3-17-7-12-28(2)23(17)13-18/h5-7,10-12,15-17,20,30H,8-9,13-14H2,1-4H3;3-4,7,10-15,19,25H,5-6,8-9H2,1-2H3.

What are the key properties of tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide?

tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide has a molecular weight of 857.08 g/mol, XLogP of 9.49, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]piperidine-1-carboxylate;N-[8-(1-methylindol-6-yl)quinoxalin-6-yl]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 159349446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).