1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O5 — CID 118745619

IUPAC1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-3-20-11-5-7-17(20)8-12-19(13-9-17)14-15-6-4-10-18-16(15)21-2;2*3-2(4,5)1(6)7/h4,6,10H,3,5,7-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyAGHZZBLUIUFYDV-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.81
Rot. Bonds4

About 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745619) has the molecular formula C21H29F6N3O5 and a molecular weight of 517.47 g/mol. Its IUPAC name is 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745619
Molecular FormulaC21H29F6N3O5
Molecular Weight517.47 g/mol
Exact Mass517.20
IUPAC Name1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O.2C2HF3O2/c1-3-20-11-5-7-17(20)8-12-19(13-9-17)14-15-6-4-10-18-16(15)21-2;2*3-2(4,5)1(6)7/h4,6,10H,3,5,7-9,11-14H2,1-2H3;2*(H,6,7)
InChIKeyAGHZZBLUIUFYDV-UHFFFAOYSA-N
XLogP3.81
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

US10030012, Example 52
CID 78318202
1-Ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane
CID 97396865
1-(3-Methoxypropyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane
CID 97396927
(3aR,7aS)-5-(2-methoxyethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97402497
8-[(2-Methoxy-3-pyridinyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97451342
1-(2-Methoxyethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane
CID 97493557
(3aR,7aS)-2-[(2-methoxy-3-pyridinyl)methyl]-5-propan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97508583
ethyl 4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 58170977
methyl 1-[(Z)-N-hydroxy-C-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbonimidoyl]piperidine-4-carboxylate
CID 56679380
1,9-Dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane
CID 56749832
N-methyl-2-(1-methylpiperidin-2-yl)-N-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]ethanamine
CID 71850298
2-Methoxy-5-[(2-methylpiperidin-1-yl)methyl]pyridine
CID 72105156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745619) is 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCN1CCCC12CCN(Cc1cccnc1OC)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AGHZZBLUIUFYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2C2HF3O2/c1-3-20-11-5-7-17(20)8-12-19(13-9-17)14-15-6-4-10-18-16(15)21-2;2*3-2(4,5)1(6)7/h4,6,10H,3,5,7-9,11-14H2,1-2H3;2*(H,6,7).
What are the key properties of 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).