2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H31F6N3O7 — CID 171695201

IUPAC2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(Cc3cccnc3OC)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-22-10-8-20-7-5-18(13-20)14-21(9-11-24-15-18)12-16-4-3-6-19-17(16)23-2;2*3-2(4,5)1(6)7/h3-4,6H,5,7-15H2,1-2H3;2*(H,6,7)
InChIKeyWHJWVFNOOWALMB-UHFFFAOYSA-N
MW563.49 g/mol
LogP2.53
Rot. Bonds6

About 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171695201) has the molecular formula C22H31F6N3O7 and a molecular weight of 563.49 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID171695201
Molecular FormulaC22H31F6N3O7
Molecular Weight563.49 g/mol
Exact Mass563.21
IUPAC Name2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCC2(COCCN(Cc3cccnc3OC)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O3.2C2HF3O2/c1-22-10-8-20-7-5-18(13-20)14-21(9-11-24-15-18)12-16-4-3-6-19-17(16)23-2;2*3-2(4,5)1(6)7/h3-4,6H,5,7-15H2,1-2H3;2*(H,6,7)
InChIKeyWHJWVFNOOWALMB-UHFFFAOYSA-N
XLogP2.53
TPSA121.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171694173
10-(furan-3-ylmethyl)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155832619
11-(2-methoxyethyl)-2-(1,3-thiazol-2-ylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155838289
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
1-[(5S)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
CID 97472026
(5S)-2-(2-methoxyethyl)-10-(2-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472054
[(5S)-2-(2-methoxyethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-pyridin-2-ylmethanone
CID 97472032
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000
2-(pyridin-3-ylmethyl)-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171689920

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 171695201) is 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCC2(COCCN(Cc3cccnc3OC)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WHJWVFNOOWALMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.2C2HF3O2/c1-22-10-8-20-7-5-18(13-20)14-21(9-11-24-15-18)12-16-4-3-6-19-17(16)23-2;2*3-2(4,5)1(6)7/h3-4,6H,5,7-15H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171695201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).