methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate

C33H41FN4O5 — CID 166773227

IUPACmethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate
SMILESCOCC(C)(C)c1c(C2CCC(C(=O)OC)CC2)c2nc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C33H41FN4O5/c1-32(2,3)31(40)38-29-21(17-35-38)15-24-27(36-29)26(19-9-11-20(12-10-19)30(39)43-8)28(33(4,5)18-41-6)37(24)22-13-14-23(34)25(16-22)42-7/h13-17,19-20H,9-12,18H2,1-8H3
InChIKeyFZRXTKGBHAGYCY-UHFFFAOYSA-N
MW592.71 g/mol
LogP6.58
Rot. Bonds7

About methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate

methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate (PubChem CID 166773227) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate
PubChem CID166773227
Molecular FormulaC33H41FN4O5
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Namemethyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate
SMILESCOCC(C)(C)c1c(C2CCC(C(=O)OC)CC2)c2nc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(OC)c1
InChIInChI=1S/C33H41FN4O5/c1-32(2,3)31(40)38-29-21(17-35-38)15-24-27(36-29)26(19-9-11-20(12-10-19)30(39)43-8)28(33(4,5)18-41-6)37(24)22-13-14-23(34)25(16-22)42-7/h13-17,19-20H,9-12,18H2,1-8H3
InChIKeyFZRXTKGBHAGYCY-UHFFFAOYSA-N
XLogP6.58
TPSA97.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-2-[[1-[[2-fluoro-4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-6-[(1-methylpyrazol-3-yl)methoxy]benzimidazol-2-yl]methyl]butanoic acid
CID 117607725
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl](2-methyl-1H-benzimidazol-1-yl)methanone
CID 1231804
Ethyl 7-(4-{6-[3-(4-fluorophenyl)-1-trityl-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl}phenoxy)heptanoate
CID 22031256
2-[3-[(2,6-Difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
CID 59528067
2-[3-Benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
CID 59528109
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
tert-butyl 5-[[(2R,4R)-4-fluoro-1-[1-(3-fluoro-4-methoxyphenyl)cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]pyrazolo[4,5-b]pyridine-1-carboxylate
CID 142504216

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate (CID 166773227) is methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate is COCC(C)(C)c1c(C2CCC(C(=O)OC)CC2)c2nc3c(cnn3C(=O)C(C)(C)C)cc2n1-c1ccc(F)c(OC)c1.
What is the InChIKey of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate?
The InChIKey is FZRXTKGBHAGYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O5/c1-32(2,3)31(40)38-29-21(17-35-38)15-24-27(36-29)26(19-9-11-20(12-10-19)30(39)43-8)28(33(4,5)18-41-6)37(24)22-13-14-23(34)25(16-22)42-7/h13-17,19-20H,9-12,18H2,1-8H3.
What are the key properties of methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate?
methyl 4-[4-(2,2-dimethylpropanoyl)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate has a molecular weight of 592.71 g/mol, XLogP of 6.58, 7 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)-10-(4-fluoro-3-methoxyphenyl)-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]cyclohexane-1-carboxylate is sourced from PubChem (CID 166773227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).