[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

C24H32F6N4O6 — CID 171694345

IUPAC[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(C(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.2C2HF3O2/c1-16-4-3-5-18(21-16)19(25)24-8-6-20(7-9-24)14-17(15-26-20)23-12-10-22(2)11-13-23;2*3-2(4,5)1(6)7/h3-5,17H,6-15H2,1-2H3;2*(H,6,7)
InChIKeyOAMCGYGUMFUANG-UHFFFAOYSA-N
MW586.53 g/mol
LogP2.67
Rot. Bonds2

About [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)

[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171694345) has the molecular formula C24H32F6N4O6 and a molecular weight of 586.53 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID171694345
Molecular FormulaC24H32F6N4O6
Molecular Weight586.53 g/mol
Exact Mass586.22
IUPAC Name[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(C(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.2C2HF3O2/c1-16-4-3-5-18(21-16)19(25)24-8-6-20(7-9-24)14-17(15-26-20)23-12-10-22(2)11-13-23;2*3-2(4,5)1(6)7/h3-5,17H,6-15H2,1-2H3;2*(H,6,7)
InChIKeyOAMCGYGUMFUANG-UHFFFAOYSA-N
XLogP2.67
TPSA123.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155825876
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
2-methyl-8-(6-methylpyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155836822
[(3R)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone
CID 124944438
(6-methyl-2-pyridinyl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56880944
[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171692418
(6-methyl-2-pyridinyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693066
[3-(1-methylpyrazol-4-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118744890
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methanone
CID 109096677
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574
[(4S,5R)-4-(methoxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155834486
[1-(cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 171693943

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 171694345) is [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(C(=O)N2CCC3(CC2)CC(N2CCN(C)CC2)CO3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OAMCGYGUMFUANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.2C2HF3O2/c1-16-4-3-5-18(21-16)19(25)24-8-6-20(7-9-24)14-17(15-26-20)23-12-10-22(2)11-13-23;2*3-2(4,5)1(6)7/h3-5,17H,6-15H2,1-2H3;2*(H,6,7).
What are the key properties of [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)?
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.53 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171694345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).