N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

C27H31F3N4O — CID 178009966

About N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178009966) has the molecular formula C27H31F3N4O and a molecular weight of 484.57 g/mol. Its IUPAC name is N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-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-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• PubChem CID: 178009966
• Molecular Formula: C27H31F3N4O
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.24
• IUPAC Name: N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-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(NC3CCC4(CC3)CNC4)cccc12)C(F)(F)F
• InChI: InChI=1S/C27H31F3N4O/c1-17(27(28,29)30)24-21-5-2-6-23(33-19-9-11-26(12-10-19)15-31-16-26)22(21)14-20(34-24)4-3-13-32-25(35)18-7-8-18/h2-6,14,18-19,31,33H,1,7-13,15-16H2,(H,32,35)/b4-3+
• InChIKey: OEGWPFYUIOVDGI-ONEGZZNKSA-N
• XLogP: 5.29
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-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-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178009966) is N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-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-(2-azaspiro[3.5]nonan-7-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-(2-azaspiro[3.5]nonan-7-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(NC3CCC4(CC3)CNC4)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is OEGWPFYUIOVDGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H31F3N4O/c1-17(27(28,29)30)24-21-5-2-6-23(33-19-9-11-26(12-10-19)15-31-16-26)22(21)14-20(34-24)4-3-13-32-25(35)18-7-8-18/h2-6,14,18-19,31,33H,1,7-13,15-16H2,(H,32,35)/b4-3+.

What are the key properties of N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 484.57 g/mol, XLogP of 5.29, 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-(2-azaspiro[3.5]nonan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178009966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).