methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate

C29H28N2O3 — CID 134837721

IUPACmethyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
SMILESCOC(=O)[C@@]12Cn3c(c(C)c4ccccc43)[C@@H]1N(Cc1ccccc1)O[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C29H28N2O3/c1-19-13-15-22(16-14-19)27-29(28(32)33-3)18-30-24-12-8-7-11-23(24)20(2)25(30)26(29)31(34-27)17-21-9-5-4-6-10-21/h4-16,26-27H,17-18H2,1-3H3/t26-,27+,29-/m0/s1
InChIKeyAEIGTOHXRGOLDM-GKRYNVPLSA-N
MW452.55 g/mol
LogP5.66
Rot. Bonds4

About methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate

methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate (PubChem CID 134837721) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate.

Molecular Properties

Compound Namemethyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
PubChem CID134837721
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Namemethyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
SMILESCOC(=O)[C@@]12Cn3c(c(C)c4ccccc43)[C@@H]1N(Cc1ccccc1)O[C@@H]2c1ccc(C)cc1
InChIInChI=1S/C29H28N2O3/c1-19-13-15-22(16-14-19)27-29(28(32)33-3)18-30-24-12-8-7-11-23(24)20(2)25(30)26(29)31(34-27)17-21-9-5-4-6-10-21/h4-16,26-27H,17-18H2,1-3H3/t26-,27+,29-/m0/s1
InChIKeyAEIGTOHXRGOLDM-GKRYNVPLSA-N
XLogP5.66
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate with MolForge

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Related Compounds

(10S,13R,14S)-11-benzyl-8-methyl-13-phenyl-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carbonitrile
CID 102491459
methyl (3S,3aR,9bR)-3-(1,3-benzodioxol-5-yl)-1-benzyl-5-(4-methylphenyl)sulfonyl-4,9b-dihydro-3H-[1,2]oxazolo[4,3-c]quinoline-3a-carboxylate
CID 122368899
ethyl (10R,13R)-8,11-dimethyl-13-phenyl-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate
CID 71653857
dimethyl 10-benzyl-9-oxa-10-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-11,11-dicarboxylate
CID 135066981
methyl (3R,5S)-3-anthracen-9-yl-2-benzyl-1,2-oxazolidine-5-carboxylate
CID 11610966
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
dimethyl (4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102340391
3-methyl-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 83969302
trans-dimethyl (2S,4S)-2-(4-methylphenyl)-4-(trifluoromethyl)cyclobutane-1,1-dicarboxylate
CID 102366013
dimethyl (2S,5R)-1-benzyl-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonyl-5-phenylimidazolidine-4,4-dicarboxylate
CID 102290086
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460

Frequently Asked Questions

What is the IUPAC name of methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate?
The IUPAC name of methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate (CID 134837721) is methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate.
What is the SMILES notation for methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate?
The canonical SMILES for methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate is COC(=O)[C@@]12Cn3c(c(C)c4ccccc43)[C@@H]1N(Cc1ccccc1)O[C@@H]2c1ccc(C)cc1.
What is the InChIKey of methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate?
The InChIKey is AEIGTOHXRGOLDM-GKRYNVPLSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-13-15-22(16-14-19)27-29(28(32)33-3)18-30-24-12-8-7-11-23(24)20(2)25(30)26(29)31(34-27)17-21-9-5-4-6-10-21/h4-16,26-27H,17-18H2,1-3H3/t26-,27+,29-/m0/s1.
What are the key properties of methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate?
methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10R,13R,14S)-11-benzyl-8-methyl-13-(4-methylphenyl)-12-oxa-1,11-diazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene-14-carboxylate is sourced from PubChem (CID 134837721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).