8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C24H31F6N3O6 — CID 155864093

IUPAC8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccncc1
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19-1-6-20(23(19)16-17-2-9-21-10-3-17)7-11-22(12-8-20)15-18-4-13-25-14-5-18;2*3-2(4,5)1(6)7/h2-3,9-10,18H,1,4-8,11-16H2;2*(H,6,7)
InChIKeyDAPYSIZURZHTHF-UHFFFAOYSA-N
MW571.52 g/mol
LogP3.73
Rot. Bonds4

About 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864093) has the molecular formula C24H31F6N3O6 and a molecular weight of 571.52 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155864093
Molecular FormulaC24H31F6N3O6
Molecular Weight571.52 g/mol
Exact Mass571.21
IUPAC Name8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccncc1
InChIInChI=1S/C20H29N3O2.2C2HF3O2/c24-19-1-6-20(23(19)16-17-2-9-21-10-3-17)7-11-22(12-8-20)15-18-4-13-25-14-5-18;2*3-2(4,5)1(6)7/h2-3,9-10,18H,1,4-8,11-16H2;2*(H,6,7)
InChIKeyDAPYSIZURZHTHF-UHFFFAOYSA-N
XLogP3.73
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
8-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97372690
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
3-(oxan-4-ylmethyl)-11-(pyridin-4-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 171689870
1-(pyridin-4-ylmethyl)-9-(thiophen-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155825671
1-benzyl-8-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493904
8-(oxolane-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131650236
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-(pyridin-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155826689
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
1-benzyl-8-(2-hydroxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155862188
8-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838684

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155864093) is 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1CCC2(CCN(CC3CCOCC3)CC2)N1Cc1ccncc1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DAPYSIZURZHTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.2C2HF3O2/c24-19-1-6-20(23(19)16-17-2-9-21-10-3-17)7-11-22(12-8-20)15-18-4-13-25-14-5-18;2*3-2(4,5)1(6)7/h2-3,9-10,18H,1,4-8,11-16H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).