8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H36F6N4O6 — CID 155854126

IUPAC8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2CCC3(CC2)CN(CCOC)CC3COC)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O2.2C2HF3O2/c1-4-23-13-17(11-20-23)12-21-7-5-19(6-8-21)16-22(9-10-24-2)14-18(19)15-25-3;2*3-2(4,5)1(6)7/h11,13,18H,4-10,12,14-16H2,1-3H3;2*(H,6,7)
InChIKeyCNOWZTPQPFLWOJ-UHFFFAOYSA-N
MW578.55 g/mol
LogP2.98
Rot. Bonds8

About 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854126) has the molecular formula C23H36F6N4O6 and a molecular weight of 578.55 g/mol. Its IUPAC name is 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854126
Molecular FormulaC23H36F6N4O6
Molecular Weight578.55 g/mol
Exact Mass578.25
IUPAC Name8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1cc(CN2CCC3(CC2)CN(CCOC)CC3COC)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N4O2.2C2HF3O2/c1-4-23-13-17(11-20-23)12-21-7-5-19(6-8-21)16-22(9-10-24-2)14-18(19)15-25-3;2*3-2(4,5)1(6)7/h11,13,18H,4-10,12,14-16H2,1-3H3;2*(H,6,7)
InChIKeyCNOWZTPQPFLWOJ-UHFFFAOYSA-N
XLogP2.98
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.55
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

{8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]dec-4-yl}methyl methyl ether
CID 91922091
1-[4-(hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-8-yl]-3-(4-methyl-1H-pyrazol-1-yl)-1-propanone
CID 91922264
[8-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91922267
3-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746970
(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022349
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022497
(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155826315
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155827803
1-(Cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155829737
N-[[(2R,3aR,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831749
(3aS,6aR)-5-[(1-methylpyrazol-4-yl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155833879
2-(Cyclopropylmethyl)-4-(methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155835481

Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155854126) is 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCn1cc(CN2CCC3(CC2)CN(CCOC)CC3COC)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CNOWZTPQPFLWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.2C2HF3O2/c1-4-23-13-17(11-20-23)12-21-7-5-19(6-8-21)16-22(9-10-24-2)14-18(19)15-25-3;2*3-2(4,5)1(6)7/h11,13,18H,4-10,12,14-16H2,1-3H3;2*(H,6,7).
What are the key properties of 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.55 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethylpyrazol-4-yl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).