9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O6 — CID 155841747

IUPAC9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(c2cccnc2)CCC12CCCN(C1CCOC1)C2
InChIInChI=1S/C17H23N3O2.2C2HF3O2/c21-16-17(6-9-20(16)14-3-1-7-18-11-14)5-2-8-19(13-17)15-4-10-22-12-15;2*3-2(4,5)1(6)7/h1,3,7,11,15H,2,4-6,8-10,12-13H2;2*(H,6,7)
InChIKeyAEXDSMVOOQKEQN-UHFFFAOYSA-N
MW529.43 g/mol
LogP2.96
Rot. Bonds2

About 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841747) has the molecular formula C21H25F6N3O6 and a molecular weight of 529.43 g/mol. Its IUPAC name is 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841747
Molecular FormulaC21H25F6N3O6
Molecular Weight529.43 g/mol
Exact Mass529.16
IUPAC Name9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(c2cccnc2)CCC12CCCN(C1CCOC1)C2
InChIInChI=1S/C17H23N3O2.2C2HF3O2/c21-16-17(6-9-20(16)14-3-1-7-18-11-14)5-2-8-19(13-17)15-4-10-22-12-15;2*3-2(4,5)1(6)7/h1,3,7,11,15H,2,4-6,8-10,12-13H2;2*(H,6,7)
InChIKeyAEXDSMVOOQKEQN-UHFFFAOYSA-N
XLogP2.96
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(5R)-9-[(3R)-oxolan-3-yl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 124521986
(5S)-9-[(3S)-oxolan-3-yl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 98778255
[2-(oxolan-3-yl)-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155832394
(5R,9R)-9-methyl-7-(oxolane-3-carbonyl)-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155865558
(5R)-9-(pyridine-4-carbonyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 97490320
9-(pyridine-3-carbonyl)-2-thiophen-3-yl-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744317
1-[(5R)-2-[(3S)-oxolan-3-yl]-2,7-diazaspiro[4.5]decan-7-yl]-2-pyridin-3-ylethanone
CID 98776791
[(2R)-oxolan-2-yl]-(1-pyridin-3-ylspiro[2H-indole-3,4'-piperidine]-1'-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843652
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746383
(5R)-7-(cyclopent-3-ene-1-carbonyl)-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451472
9-(5-methyl-1,2-oxazole-4-carbonyl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one
CID 134075107
10-(oxan-4-yl)-2-(pyridin-3-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747233

Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 155841747) is 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N(c2cccnc2)CCC12CCCN(C1CCOC1)C2.
What is the InChIKey of 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AEXDSMVOOQKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2.2C2HF3O2/c21-16-17(6-9-20(16)14-3-1-7-18-11-14)5-2-8-19(13-17)15-4-10-22-12-15;2*3-2(4,5)1(6)7/h1,3,7,11,15H,2,4-6,8-10,12-13H2;2*(H,6,7).
What are the key properties of 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?
9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 529.43 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-yl)-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).