2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate

C30H36F3N5O7 — CID 90956237

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOC(=O)N2C[C@@]3(C)O[C@@](C)(C2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)CC1
InChIInChI=1S/C30H36F3N5O7/c1-27(2,3)44-26(42)36-10-8-35(9-11-36)12-13-43-25(41)37-16-28(4)21-22(29(5,17-37)45-28)24(40)38(23(21)39)19-7-6-18(15-34)20(14-19)30(31,32)33/h6-7,14,39-40H,8-13,16-17H2,1-5H3/t28-,29+
InChIKeyXNQRRKUBJGYSEO-ISILISOKSA-N
MW635.64 g/mol
LogP4.24
Rot. Bonds4

About 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate (PubChem CID 90956237) has the molecular formula C30H36F3N5O7 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate
PubChem CID90956237
Molecular FormulaC30H36F3N5O7
Molecular Weight635.64 g/mol
Exact Mass635.26
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOC(=O)N2C[C@@]3(C)O[C@@](C)(C2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)CC1
InChIInChI=1S/C30H36F3N5O7/c1-27(2,3)44-26(42)36-10-8-35(9-11-36)12-13-43-25(41)37-16-28(4)21-22(29(5,17-37)45-28)24(40)38(23(21)39)19-7-6-18(15-34)20(14-19)30(31,32)33/h6-7,14,39-40H,8-13,16-17H2,1-5H3/t28-,29+
InChIKeyXNQRRKUBJGYSEO-ISILISOKSA-N
XLogP4.24
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate with MolForge

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Related Compounds

4-[9-[2-(4-aminophenoxy)ethyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91479128
4-[(1S,7R)-3,5-dihydroxy-9-(6-hydroxyhexyl)-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 90934918
4-[(1S,7R)-3,5-dihydroxy-1,7-dimethyl-9-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91299667
4-[(1R,7S)-9-(benzenesulfonyl)-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-dien-4-yl]-2-(trifluoromethyl)benzonitrile
CID 91933533
(4R,5S,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,5-trihydroxy-4,7-dimethyl-6H-4,7-epoxyisoindole-5-carboxylic acid
CID 91064358
4-[2-[(4R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoic acid
CID 91249551
4-[(4S,7S)-1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91581781
4-(1,3-dihydroxy-4,7-dimethyl-6-oxo-5H-4,7-epoxyisoindol-2-yl)-2-(trifluoromethyl)benzonitrile
CID 90958949
N-[(4R,5R,7R)-2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-5-yl]propanamide
CID 90686942
4-[(4R,5S,7R)-5-amino-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 91475024
4-[(4R,7R)-4-(2-bromoethyl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 90928833
2-[4-cyano-3-(trifluoromethyl)phenyl]-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-5-carboxylic acid
CID 91349983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate (CID 90956237) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOC(=O)N2C[C@@]3(C)O[C@@](C)(C2)c2c3c(O)n(-c3ccc(C#N)c(C(F)(F)F)c3)c2O)CC1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate?
The InChIKey is XNQRRKUBJGYSEO-ISILISOKSA-N. The full InChI is InChI=1S/C30H36F3N5O7/c1-27(2,3)44-26(42)36-10-8-35(9-11-36)12-13-43-25(41)37-16-28(4)21-22(29(5,17-37)45-28)24(40)38(23(21)39)19-7-6-18(15-34)20(14-19)30(31,32)33/h6-7,14,39-40H,8-13,16-17H2,1-5H3/t28-,29+.
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate has a molecular weight of 635.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl (1S,7R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dihydroxy-1,7-dimethyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undeca-2,5-diene-9-carboxylate is sourced from PubChem (CID 90956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).