[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 155849670

IUPAC[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOC2(CCN(CC3CCCC3)CC2)C1
InChIInChI=1S/C19H28N4O2.C2HF3O2/c24-18(17-13-20-7-8-21-17)23-11-12-25-19(15-23)5-9-22(10-6-19)14-16-3-1-2-4-16;3-2(4,5)1(6)7/h7-8,13,16H,1-6,9-12,14-15H2;(H,6,7)
InChIKeyXTSVBZXMEBCKJF-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.61
Rot. Bonds3

About [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155849670) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155849670
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOC2(CCN(CC3CCCC3)CC2)C1
InChIInChI=1S/C19H28N4O2.C2HF3O2/c24-18(17-13-20-7-8-21-17)23-11-12-25-19(15-23)5-9-22(10-6-19)14-16-3-1-2-4-16;3-2(4,5)1(6)7/h7-8,13,16H,1-6,9-12,14-15H2;(H,6,7)
InChIKeyXTSVBZXMEBCKJF-UHFFFAOYSA-N
XLogP2.61
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(Morpholin-4-ylmethyl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 45825199
4-(Cyclopropylmethyl)-9-(pyrazine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471434
[9-(3-Methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone
CID 98246218
4-(Cyclopropylmethyl)-5-methyl-9-(pyrazine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118738908
[9-(3-Methylbutyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744083
(11-Methyl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745350
[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745497
[(3S,3aR,7aR)-3-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021320
[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127022035
N-[(4aS,8R,8aS)-6-cyclopentyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127023101
[(5aS,8aS)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023546
N-[(4aS,8R,8aS)-6-(2-methoxyethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127024036

Frequently Asked Questions

What is the IUPAC name of [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155849670) is [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCOC2(CCN(CC3CCCC3)CC2)C1.
What is the InChIKey of [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is XTSVBZXMEBCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c24-18(17-13-20-7-8-21-17)23-11-12-25-19(15-23)5-9-22(10-6-19)14-16-3-1-2-4-16;3-2(4,5)1(6)7/h7-8,13,16H,1-6,9-12,14-15H2;(H,6,7).
What are the key properties of [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155849670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).