N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

C25H27F3N4O2 — CID 178011210

About N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178011210) has the molecular formula C25H27F3N4O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-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-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• PubChem CID: 178011210
• Molecular Formula: C25H27F3N4O2
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-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(NC3COC4(CNC4)C3)cccc12)C(F)(F)F
• InChI: InChI=1S/C25H27F3N4O2/c1-15(25(26,27)28)22-19-5-2-6-21(31-18-11-24(34-12-18)13-29-14-24)20(19)10-17(32-22)4-3-9-30-23(33)16-7-8-16/h2-6,10,16,18,29,31H,1,7-9,11-14H2,(H,30,33)/b4-3+
• InChIKey: NMUFOVFYWIHQPP-ONEGZZNKSA-N
• XLogP: 3.89
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-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-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178011210) is N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-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-(5-oxa-2-azaspiro[3.4]octan-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-(5-oxa-2-azaspiro[3.4]octan-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(NC3COC4(CNC4)C3)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is NMUFOVFYWIHQPP-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H27F3N4O2/c1-15(25(26,27)28)22-19-5-2-6-21(31-18-11-24(34-12-18)13-29-14-24)20(19)10-17(32-22)4-3-9-30-23(33)16-7-8-16/h2-6,10,16,18,29,31H,1,7-9,11-14H2,(H,30,33)/b4-3+.

What are the key properties of N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 472.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-(5-oxa-2-azaspiro[3.4]octan-7-ylamino)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178011210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).