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

C26H36F3N5O2 — CID 178010985

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

tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate (PubChem CID 178010985) has the molecular formula C26H36F3N5O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate
• PubChem CID: 178010985
• Molecular Formula: C26H36F3N5O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.28
• IUPAC Name: tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate
• SMILES: C=C(c1nc(NCC(C)NC(=O)OC(C)(C)C)cc2c(NC3CCN(C)CC3)cccc12)C(F)(F)F
• InChI: InChI=1S/C26H36F3N5O2/c1-16(31-24(35)36-25(3,4)5)15-30-22-14-20-19(23(33-22)17(2)26(27,28)29)8-7-9-21(20)32-18-10-12-34(6)13-11-18/h7-9,14,16,18,32H,2,10-13,15H2,1,3-6H3,(H,30,33)(H,31,35)
• InChIKey: PJNOEBDXGNJJKN-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate (CID 178010985) is tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate.

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

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

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

The InChIKey is PJNOEBDXGNJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N5O2/c1-16(31-24(35)36-25(3,4)5)15-30-22-14-20-19(23(33-22)17(2)26(27,28)29)8-7-9-21(20)32-18-10-12-34(6)13-11-18/h7-9,14,16,18,32H,2,10-13,15H2,1,3-6H3,(H,30,33)(H,31,35).

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

tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 507.60 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[5-[(1-methylpiperidin-4-yl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 178010985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).