N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

C26H29F3N4O — CID 178011768

About N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178011768) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• PubChem CID: 178011768
• Molecular Formula: C26H29F3N4O
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.23
• IUPAC Name: N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• SMILES: C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CC34CCNCC4)cccc12)C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O/c1-16(26(27,28)29)23-19-5-2-6-21(33-22-15-25(22)9-12-30-13-10-25)20(19)14-18(32-23)4-3-11-31-24(34)17-7-8-17/h2-6,14,17,22,30,33H,1,7-13,15H2,(H,31,34)/b4-3+
• InChIKey: RWRXXNPVJRKXNB-ONEGZZNKSA-N
• XLogP: 4.90
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The IUPAC name of N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178011768) is N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is C=C(c1nc(/C=C/CNC(=O)C2CC2)cc2c(NC3CC34CCNCC4)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is RWRXXNPVJRKXNB-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H29F3N4O/c1-16(26(27,28)29)23-19-5-2-6-21(33-22-15-25(22)9-12-30-13-10-25)20(19)14-18(32-23)4-3-11-31-24(34)17-7-8-17/h2-6,14,17,22,30,33H,1,7-13,15H2,(H,31,34)/b4-3+.

What are the key properties of N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 470.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-(6-azaspiro[2.5]octan-2-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178011768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).