methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate

C33H39FN4O5 — CID 166773241

IUPACmethyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate
SMILESCCC1(c2c(C3CCC(C(=O)OC)CC3)c3nc4c(cnn4C(=O)C(C)(C)C)cc3n2-c2ccc(F)c(OC)c2)COC1
InChIInChI=1S/C33H39FN4O5/c1-7-33(17-43-18-33)28-26(19-8-10-20(11-9-19)30(39)42-6)27-24(37(28)22-12-13-23(34)25(15-22)41-5)14-21-16-35-38(29(21)36-27)31(40)32(2,3)4/h12-16,19-20H,7-11,17-18H2,1-6H3
InChIKeyRIAYVNWPVNLPNJ-UHFFFAOYSA-N
MW590.70 g/mol
LogP6.33
Rot. Bonds6

About methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate

methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate (PubChem CID 166773241) has the molecular formula C33H39FN4O5 and a molecular weight of 590.70 g/mol. Its IUPAC name is methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate
PubChem CID166773241
Molecular FormulaC33H39FN4O5
Molecular Weight590.70 g/mol
Exact Mass590.29
IUPAC Namemethyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate
SMILESCCC1(c2c(C3CCC(C(=O)OC)CC3)c3nc4c(cnn4C(=O)C(C)(C)C)cc3n2-c2ccc(F)c(OC)c2)COC1
InChIInChI=1S/C33H39FN4O5/c1-7-33(17-43-18-33)28-26(19-8-10-20(11-9-19)30(39)42-6)27-24(37(28)22-12-13-23(34)25(15-22)41-5)14-21-16-35-38(29(21)36-27)31(40)32(2,3)4/h12-16,19-20H,7-11,17-18H2,1-6H3
InChIKeyRIAYVNWPVNLPNJ-UHFFFAOYSA-N
XLogP6.33
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

Ethyl 7-(4-{6-[3-(4-fluorophenyl)-1-trityl-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl}phenoxy)heptanoate
CID 22031256
Ethyl 2-cyano-2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate
CID 89698147
2-[2-[1-[(2-Fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetic acid
CID 117720306
(5S)-4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348281
4-amino-5-(4-fluorophenyl)-2-[8-[(3-methoxyphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348282
Ethyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]-3-methyliminopropanoate
CID 123373451
Cyano 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7-[(4-methoxyphenyl)methyl]-5,5-dimethyl-6-oxopyrrolo[2,3-d]pyrimidin-4-yl]acetate
CID 140660975
Methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(1-methoxy-2-methylpropan-2-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
CID 155318327
Ethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluorophenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]benzoate
CID 155318434
4-[11-(3-Ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 166558753
4-[10-(4-Fluoro-3-methoxyphenyl)-11-[1-(methoxymethyl)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 166558754
4-[10-(4-Fluoro-3-methoxyphenyl)-11-[1-(methoxymethoxy)cyclobutyl]-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylic acid
CID 166558784

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate (CID 166773241) is methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate is CCC1(c2c(C3CCC(C(=O)OC)CC3)c3nc4c(cnn4C(=O)C(C)(C)C)cc3n2-c2ccc(F)c(OC)c2)COC1.
What is the InChIKey of methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?
The InChIKey is RIAYVNWPVNLPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O5/c1-7-33(17-43-18-33)28-26(19-8-10-20(11-9-19)30(39)42-6)27-24(37(28)22-12-13-23(34)25(15-22)41-5)14-21-16-35-38(29(21)36-27)31(40)32(2,3)4/h12-16,19-20H,7-11,17-18H2,1-6H3.
What are the key properties of methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate?
methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate has a molecular weight of 590.70 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2,2-dimethylpropanoyl)-11-(3-ethyloxetan-3-yl)-10-(4-fluoro-3-methoxyphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166773241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).