[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C23H27F6N5O6 — CID 155848821

IUPAC[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cccnc1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.2C2HF3O2/c1-22-10-7-21-17(22)14-23-8-4-19(5-9-23)15-24(11-12-26-19)18(25)16-3-2-6-20-13-16;2*3-2(4,5)1(6)7/h2-3,6-7,10,13H,4-5,8-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyWSPVBEHCTANLNV-UHFFFAOYSA-N
MW583.49 g/mol
LogP2.59
Rot. Bonds3

About [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848821) has the molecular formula C23H27F6N5O6 and a molecular weight of 583.49 g/mol. Its IUPAC name is [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155848821
Molecular FormulaC23H27F6N5O6
Molecular Weight583.49 g/mol
Exact Mass583.19
IUPAC Name[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cccnc1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O2.2C2HF3O2/c1-22-10-7-21-17(22)14-23-8-4-19(5-9-23)15-24(11-12-26-19)18(25)16-3-2-6-20-13-16;2*3-2(4,5)1(6)7/h2-3,6-7,10,13H,4-5,8-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyWSPVBEHCTANLNV-UHFFFAOYSA-N
XLogP2.59
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[9-[(1-methylimidazol-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-pyridin-3-ylmethanone
CID 97450387
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
6-oxa-9-azaspiro[4.5]decan-9-yl(pyridin-3-yl)methanone
CID 97232335
8-[(1-methylimidazol-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155827999
[9-(1-benzothiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 46238799
[9-(5-methylpyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone
CID 97450891
pyridin-3-yl-[8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155859302
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
[9-(2-methylpropyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155832396
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589

Frequently Asked Questions

What is the IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155848821) is [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(CC1)CN(C(=O)c1cccnc1)CCO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WSPVBEHCTANLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2.2C2HF3O2/c1-22-10-7-21-17(22)14-23-8-4-19(5-9-23)15-24(11-12-26-19)18(25)16-3-2-6-20-13-16;2*3-2(4,5)1(6)7/h2-3,6-7,10,13H,4-5,8-9,11-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)?
[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 583.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).