2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O6 — CID 155853901

IUPAC2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC2(CCN(Cc3ncccc3C)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-16-5-3-9-20-17(16)15-21-11-7-19(8-12-21)6-4-10-22(18(19)23)13-14-24-2;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-15H2,1-2H3;2*(H,6,7)
InChIKeyNANDIBUKRZPDHG-UHFFFAOYSA-N
MW559.50 g/mol
LogP3.51
Rot. Bonds5

About 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853901) has the molecular formula C23H31F6N3O6 and a molecular weight of 559.50 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853901
Molecular FormulaC23H31F6N3O6
Molecular Weight559.50 g/mol
Exact Mass559.21
IUPAC Name2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCCC2(CCN(Cc3ncccc3C)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H29N3O2.2C2HF3O2/c1-16-5-3-9-20-17(16)15-21-11-7-19(8-12-21)6-4-10-22(18(19)23)13-14-24-2;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-15H2,1-2H3;2*(H,6,7)
InChIKeyNANDIBUKRZPDHG-UHFFFAOYSA-N
XLogP3.51
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
2-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855059
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508
2-(2-methoxyethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-1-one
CID 98895101
2,8-bis(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 171693389
3-(3-methoxypropyl)-1-[(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 72852523
2-(2-methoxyethyl)-9-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131656169
7-(2-methoxyethyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45190498
(5R)-7-(2-methoxyethyl)-2-(3-pyridin-2-ylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97114044
2-(2-methoxyethyl)-9-(pyridazine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98896660
2-(2-methoxyethyl)-9-(2-phenylacetyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 131680101
2-(2-methylpropyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155834844

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155853901) is 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) is COCCN1CCCC2(CCN(Cc3ncccc3C)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NANDIBUKRZPDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2.2C2HF3O2/c1-16-5-3-9-20-17(16)15-21-11-7-19(8-12-21)6-4-10-22(18(19)23)13-14-24-2;2*3-2(4,5)1(6)7/h3,5,9H,4,6-8,10-15H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)?
2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).