tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate

C25H34F3N5O2 — CID 178011680

About tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate (PubChem CID 178011680) has the molecular formula C25H34F3N5O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate
• PubChem CID: 178011680
• Molecular Formula: C25H34F3N5O2
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.27
• IUPAC Name: tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate
• SMILES: C=C(c1nc(NCCNC(=O)OC(C)(C)C)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
• InChI: InChI=1S/C25H34F3N5O2/c1-16(25(26,27)28)22-18-7-6-8-20(31-17-9-13-33(5)14-10-17)19(18)15-21(32-22)29-11-12-30-23(34)35-24(2,3)4/h6-8,15,17,31H,1,9-14H2,2-5H3,(H,29,32)(H,30,34)
• InChIKey: WEELJFPDBGOELZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate (CID 178011680) is tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate is C=C(c1nc(NCCNC(=O)OC(C)(C)C)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F.

What is the InChIKey of tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate?

The InChIKey is WEELJFPDBGOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O2/c1-16(25(26,27)28)22-18-7-6-8-20(31-17-9-13-33(5)14-10-17)19(18)15-21(32-22)29-11-12-30-23(34)35-24(2,3)4/h6-8,15,17,31H,1,9-14H2,2-5H3,(H,29,32)(H,30,34).

What are the key properties of tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate?

tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 178011680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).