tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate

C30H35N3O2 — CID 71121367

About tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate

tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate (PubChem CID 71121367) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate
• PubChem CID: 71121367
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate
• SMILES: Cc1nccn1CC1=Cc2ccccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
• InChI: InChI=1S/C30H35N3O2/c1-21-31-15-18-33(21)20-24-19-23-9-5-6-11-26(23)28(27-12-8-7-10-25(24)27)22-13-16-32(17-14-22)29(34)35-30(2,3)4/h5-12,15,18-19,22,28H,13-14,16-17,20H2,1-4H3
• InChIKey: WAKLUXYTATVRGX-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate (CID 71121367) is tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate is Cc1nccn1CC1=Cc2ccccc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.

What is the InChIKey of tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate?

The InChIKey is WAKLUXYTATVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-21-31-15-18-33(21)20-24-19-23-9-5-6-11-26(23)28(27-12-8-7-10-25(24)27)22-13-16-32(17-14-22)29(34)35-30(2,3)4/h5-12,15,18-19,22,28H,13-14,16-17,20H2,1-4H3.

What are the key properties of tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate?

tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-[(2-methylimidazol-1-yl)methyl]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl]piperidine-1-carboxylate is sourced from PubChem (CID 71121367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).