8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide

C23H30F3N3O2 — CID 162593013

IUPAC8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide
SMILESC=C1C=c2ccc(C(=O)NCCOCC(F)(F)F)c(CC)c2=CN1CC1CCNCC1
InChIInChI=1S/C23H30F3N3O2/c1-3-19-20(22(30)28-10-11-31-15-23(24,25)26)5-4-18-12-16(2)29(14-21(18)19)13-17-6-8-27-9-7-17/h4-5,12,14,17,27H,2-3,6-11,13,15H2,1H3,(H,28,30)
InChIKeySWAOVLFCAWPLAS-UHFFFAOYSA-N
MW437.51 g/mol
LogP1.91
Rot. Bonds8

About 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide

8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide (PubChem CID 162593013) has the molecular formula C23H30F3N3O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide.

Molecular Properties

Compound Name8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide
PubChem CID162593013
Molecular FormulaC23H30F3N3O2
Molecular Weight437.51 g/mol
Exact Mass437.23
IUPAC Name8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide
SMILESC=C1C=c2ccc(C(=O)NCCOCC(F)(F)F)c(CC)c2=CN1CC1CCNCC1
InChIInChI=1S/C23H30F3N3O2/c1-3-19-20(22(30)28-10-11-31-15-23(24,25)26)5-4-18-12-16(2)29(14-21(18)19)13-17-6-8-27-9-7-17/h4-5,12,14,17,27H,2-3,6-11,13,15H2,1H3,(H,28,30)
InChIKeySWAOVLFCAWPLAS-UHFFFAOYSA-N
XLogP1.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide?
The IUPAC name of 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide (CID 162593013) is 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide.
What is the SMILES notation for 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide?
The canonical SMILES for 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide is C=C1C=c2ccc(C(=O)NCCOCC(F)(F)F)c(CC)c2=CN1CC1CCNCC1.
What is the InChIKey of 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide?
The InChIKey is SWAOVLFCAWPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O2/c1-3-19-20(22(30)28-10-11-31-15-23(24,25)26)5-4-18-12-16(2)29(14-21(18)19)13-17-6-8-27-9-7-17/h4-5,12,14,17,27H,2-3,6-11,13,15H2,1H3,(H,28,30).
What are the key properties of 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide?
8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide has a molecular weight of 437.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-methylidene-2-(piperidin-4-ylmethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinoline-7-carboxamide is sourced from PubChem (CID 162593013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).