[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone

C28H49N5O4 — CID 165120925

IUPAC[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C1CCOC1(C)C)CC2
InChIInChI=1S/C28H49N5O4/c1-27(2)22(9-16-37-27)26(34)32-14-15-33-24(18-32)25(23(30-33)17-31(4)13-12-29-3)21-7-10-28(11-8-21,19-35-5)20-36-6/h21-22,29H,7-20H2,1-6H3
InChIKeyOPUQDHOOHRTATJ-UHFFFAOYSA-N
MW519.73 g/mol
LogP2.63
Rot. Bonds11

About [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone

[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone (PubChem CID 165120925) has the molecular formula C28H49N5O4 and a molecular weight of 519.73 g/mol. Its IUPAC name is [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone
PubChem CID165120925
Molecular FormulaC28H49N5O4
Molecular Weight519.73 g/mol
Exact Mass519.38
IUPAC Name[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone
SMILESCNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C1CCOC1(C)C)CC2
InChIInChI=1S/C28H49N5O4/c1-27(2)22(9-16-37-27)26(34)32-14-15-33-24(18-32)25(23(30-33)17-31(4)13-12-29-3)21-7-10-28(11-8-21,19-35-5)20-36-6/h21-22,29H,7-20H2,1-6H3
InChIKeyOPUQDHOOHRTATJ-UHFFFAOYSA-N
XLogP2.63
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(4,4-difluorocyclohexyl)methanone
CID 165120947
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(1-methylcyclobutyl)methanone
CID 165120917
1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methylbutan-1-one
CID 165120867
3-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-methyl-3-oxopropanenitrile
CID 165120876
1-[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-fluoro-2-methylidenebutan-1-one
CID 165120908
[2-[[2-aminoethyl(methyl)amino]methyl]-3-[4,4-bis(methoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-cyclopropylmethanone
CID 165120877
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456564
N'-[[3-[4-ethyl-4-(2,2,2-trifluoroethoxymethyl)cyclohexyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 161224755
N'-[[3-[4,4-bis(methoxymethyl)cyclohexyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 165120886
N'-[[3-[4,4-bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456625
N'-[[3-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-2-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 139456658
2,2-dimethyl-3-[1-methyl-4-[2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-yl]cyclohexyl]propan-1-ol
CID 139456841

Frequently Asked Questions

What is the IUPAC name of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone?
The IUPAC name of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone (CID 165120925) is [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone.
What is the SMILES notation for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone?
The canonical SMILES for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone is CNCCN(C)Cc1nn2c(c1C1CCC(COC)(COC)CC1)CN(C(=O)C1CCOC1(C)C)CC2.
What is the InChIKey of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone?
The InChIKey is OPUQDHOOHRTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N5O4/c1-27(2)22(9-16-37-27)26(34)32-14-15-33-24(18-32)25(23(30-33)17-31(4)13-12-29-3)21-7-10-28(11-8-21,19-35-5)20-36-6/h21-22,29H,7-20H2,1-6H3.
What are the key properties of [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone?
[3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone has a molecular weight of 519.73 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4,4-bis(methoxymethyl)cyclohexyl]-2-[[methyl-[2-(methylamino)ethyl]amino]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2,2-dimethyloxolan-3-yl)methanone is sourced from PubChem (CID 165120925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).