[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid

C21H26F3N3O3 — CID 136576192

IUPAC[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CC2(CCN(Cc3cncc4ccccc34)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.C2HF3O2/c20-10-17-9-19(14-23-17)5-7-22(8-6-19)13-16-12-21-11-15-3-1-2-4-18(15)16;3-2(4,5)1(6)7/h1-4,11-12,17H,5-10,13-14,20H2;(H,6,7)
InChIKeyITDCMHQSRSUAHS-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.20
Rot. Bonds3

About [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid

[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 136576192) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID136576192
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC Name[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCC1CC2(CCN(Cc3cncc4ccccc34)CC2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O.C2HF3O2/c20-10-17-9-19(14-23-17)5-7-22(8-6-19)13-16-12-21-11-15-3-1-2-4-18(15)16;3-2(4,5)1(6)7/h1-4,11-12,17H,5-10,13-14,20H2;(H,6,7)
InChIKeyITDCMHQSRSUAHS-UHFFFAOYSA-N
XLogP3.20
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 136576192) is [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid is NCC1CC2(CCN(Cc3cncc4ccccc34)CC2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is ITDCMHQSRSUAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O.C2HF3O2/c20-10-17-9-19(14-23-17)5-7-22(8-6-19)13-16-12-21-11-15-3-1-2-4-18(15)16;3-2(4,5)1(6)7/h1-4,11-12,17H,5-10,13-14,20H2;(H,6,7).
What are the key properties of [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 425.45 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(isoquinolin-4-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136576192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).