1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H36F6N4O5 — CID 155829737

IUPAC1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O.2C2HF3O2/c1-3-25-16-19-6-7-20(24(19)15-17-4-5-17)8-10-23(11-9-20)14-18-12-21-22(2)13-18;2*3-2(4,5)1(6)7/h12-13,17,19H,3-11,14-16H2,1-2H3;2*(H,6,7)
InChIKeyDHTKFDGLJMDEIC-UHFFFAOYSA-N
MW574.56 g/mol
LogP3.93
Rot. Bonds7

About 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829737) has the molecular formula C24H36F6N4O5 and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155829737
Molecular FormulaC24H36F6N4O5
Molecular Weight574.56 g/mol
Exact Mass574.26
IUPAC Name1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H34N4O.2C2HF3O2/c1-3-25-16-19-6-7-20(24(19)15-17-4-5-17)8-10-23(11-9-20)14-18-12-21-22(2)13-18;2*3-2(4,5)1(6)7/h12-13,17,19H,3-11,14-16H2,1-2H3;2*(H,6,7)
InChIKeyDHTKFDGLJMDEIC-UHFFFAOYSA-N
XLogP3.93
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
(4aS,8R,8aS)-N,N-diethyl-6-[(1-methylpyrazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155824088
[1-(Cyclopropylmethyl)-2-(methoxymethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830315
(3aS,5S,7aS)-5-(ethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155830909
1-(Cyclopropylmethyl)-9-[(1-methylpyrazol-4-yl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155832333
3-(Cyclopropylmethoxy)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155833766
(4aS,8R,8aS)-6-[(1-methylpyrazol-4-yl)methyl]-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155837154
2-(Methoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonyl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837787
4-(Cyclopropylmethoxymethyl)-2-methyl-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839230
(5R,7S)-2-[(1-methylpyrazol-4-yl)methyl]-7-(pyrrolidin-1-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839557
N-methyl-N-[[9-[(1-methylpyrazol-4-yl)methyl]-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840460
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841436

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155829737) is 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCC2(CCN(Cc3cnn(C)c3)CC2)N1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHTKFDGLJMDEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.2C2HF3O2/c1-3-25-16-19-6-7-20(24(19)15-17-4-5-17)8-10-23(11-9-20)14-18-12-21-22(2)13-18;2*3-2(4,5)1(6)7/h12-13,17,19H,3-11,14-16H2,1-2H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.56 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(ethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).