N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

C29H35F3N4O2 — CID 178011409

About N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178011409) has the molecular formula C29H35F3N4O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
• PubChem CID: 178011409
• Molecular Formula: C29H35F3N4O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-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(NC3CCC(N4CCOCC4)CC3)cccc12)C(F)(F)F
• InChI: InChI=1S/C29H35F3N4O2/c1-19(29(30,31)32)27-24-5-2-6-26(34-21-9-11-23(12-10-21)36-14-16-38-17-15-36)25(24)18-22(35-27)4-3-13-33-28(37)20-7-8-20/h2-6,18,20-21,23,34H,1,7-17H2,(H,33,37)/b4-3+
• InChIKey: RQMLCETXLFJYIZ-ONEGZZNKSA-N
• XLogP: 5.41
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The IUPAC name of N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178011409) is N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-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-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-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(NC3CCC(N4CCOCC4)CC3)cccc12)C(F)(F)F.

What is the InChIKey of N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

The InChIKey is RQMLCETXLFJYIZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H35F3N4O2/c1-19(29(30,31)32)27-24-5-2-6-26(34-21-9-11-23(12-10-21)36-14-16-38-17-15-36)25(24)18-22(35-27)4-3-13-33-28(37)20-7-8-20/h2-6,18,20-21,23,34H,1,7-17H2,(H,33,37)/b4-3+.

What are the key properties of N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide?

N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 528.62 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[5-[(4-morpholin-4-ylcyclohexyl)amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178011409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).