2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone

C30H37FN8O — CID 176773855

IUPAC2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone
SMILESCc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2ncnn32)n(C)n1
InChIInChI=1S/C30H37FN8O/c1-19-10-24(36(5)35-19)13-25-14-32-20(2)15-37(25)16-27(40)38-17-30(3,4)28-26(38)12-22(29-33-18-34-39(28)29)11-21-6-8-23(31)9-7-21/h6-10,12,18,20,25,32H,11,13-17H2,1-5H3/t20-,25+/m1/s1
InChIKeyVIZNEKYKUJNILF-NLFFAJNJSA-N
MW544.68 g/mol
LogP3.03
Rot. Bonds6

About 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone

2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone (PubChem CID 176773855) has the molecular formula C30H37FN8O and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone
PubChem CID176773855
Molecular FormulaC30H37FN8O
Molecular Weight544.68 g/mol
Exact Mass544.31
IUPAC Name2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone
SMILESCc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2ncnn32)n(C)n1
InChIInChI=1S/C30H37FN8O/c1-19-10-24(36(5)35-19)13-25-14-32-20(2)15-37(25)16-27(40)38-17-30(3,4)28-26(38)12-22(29-33-18-34-39(28)29)11-21-6-8-23(31)9-7-21/h6-10,12,18,20,25,32H,11,13-17H2,1-5H3/t20-,25+/m1/s1
InChIKeyVIZNEKYKUJNILF-NLFFAJNJSA-N
XLogP3.03
TPSA83.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone with MolForge

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Related Compounds

2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone
CID 176773932
1-[8-[(4-fluorophenyl)methyl]-11-(1-hydroxyethyl)-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927548
1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-11-(methylsulfonylmethyl)-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773700
1-[8-[(4-fluorophenyl)methyl]-11-(hydroxymethyl)-3,3-dimethyl-1,5,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927574
5-[2-[(2R,5R)-2-[[(2R)-4,4-difluoro-2-methylpyrrolidin-1-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-8-[(4-fluorophenyl)methyl]-11-(2-hydroxy-2-methylpropyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
CID 169100813
1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-10-(trifluoromethyl)-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176774008
ethyl 8-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-1,5,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 175927529
1-[11-(1,4-dioxan-2-yl)-8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 175927593
2-[(5R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 156857469
1-[8-[(S)-(4-fluorophenyl)-hydroxymethyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 176773638
4-amino-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-1-[2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]acetyl]-2H-pyrrolo[3,2-b]pyridin-5-one;dihydrochloride
CID 126505775
1,14-bis[(3R)-4-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-5-oxo-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-3-methylpiperazin-1-yl]tetradecane-1,14-dione
CID 170342849

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone?
The IUPAC name of 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone (CID 176773855) is 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone.
What is the SMILES notation for 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone?
The canonical SMILES for 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone is Cc1cc(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c2ncnn32)n(C)n1.
What is the InChIKey of 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone?
The InChIKey is VIZNEKYKUJNILF-NLFFAJNJSA-N. The full InChI is InChI=1S/C30H37FN8O/c1-19-10-24(36(5)35-19)13-25-14-32-20(2)15-37(25)16-27(40)38-17-30(3,4)28-26(38)12-22(29-33-18-34-39(28)29)11-21-6-8-23(31)9-7-21/h6-10,12,18,20,25,32H,11,13-17H2,1-5H3/t20-,25+/m1/s1.
What are the key properties of 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone?
2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone has a molecular weight of 544.68 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-2-[(2,5-dimethylpyrazol-3-yl)methyl]-5-methylpiperazin-1-yl]-1-[8-[(4-fluorophenyl)methyl]-3,3-dimethyl-1,5,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-yl]ethanone is sourced from PubChem (CID 176773855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).