tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

C26H35ClN4O4 — CID 139446375

About tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (PubChem CID 139446375) has the molecular formula C26H35ClN4O4 and a molecular weight of 503.04 g/mol. Its IUPAC name is tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
• PubChem CID: 139446375
• Molecular Formula: C26H35ClN4O4
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.23
• IUPAC Name: tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate
• SMILES: CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1C(=O)CCl
• InChI: InChI=1S/C26H35ClN4O4/c1-26(2,3)35-25(34)30-12-10-16(11-13-30)23-22-18(17-8-6-7-9-19(17)28-22)14-20(24(33)29(4)5)31(23)21(32)15-27/h6-9,16,20,23,28H,10-15H2,1-5H3/t20-,23+/m1/s1
• InChIKey: OWJDMEVVRXTUTG-OFNKIYASSA-N
• XLogP: 3.94
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate (CID 139446375) is tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is CN(C)C(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](C2CCN(C(=O)OC(C)(C)C)CC2)N1C(=O)CCl.

What is the InChIKey of tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

The InChIKey is OWJDMEVVRXTUTG-OFNKIYASSA-N. The full InChI is InChI=1S/C26H35ClN4O4/c1-26(2,3)35-25(34)30-12-10-16(11-13-30)23-22-18(17-8-6-7-9-19(17)28-22)14-20(24(33)29(4)5)31(23)21(32)15-27/h6-9,16,20,23,28H,10-15H2,1-5H3/t20-,23+/m1/s1.

What are the key properties of tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate has a molecular weight of 503.04 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(1S,3R)-2-(2-chloroacetyl)-3-(dimethylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 139446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).