methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H38N4O4 — CID 155416204

IUPACmethyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=N/C(=N\C=C(/C)O)N1CCn2c(C)cc3c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c1c32
InChIInChI=1S/C31H38N4O4/c1-18-10-12-22(13-11-18)25-23-16-19(2)34-14-15-35(30(32-8)33-17-20(3)36)26(27(23)34)21(4)24(25)28(29(37)38-9)39-31(5,6)7/h10-13,16-17,28,36H,8,14-15H2,1-7,9H3/b20-17+,33-30+/t28-/m0/s1
InChIKeyUXTNRVYAXXNKRJ-YJTWHALHSA-N
MW530.67 g/mol
LogP6.56
Rot. Bonds5

About methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 155416204) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID155416204
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Namemethyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=N/C(=N\C=C(/C)O)N1CCn2c(C)cc3c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c1c32
InChIInChI=1S/C31H38N4O4/c1-18-10-12-22(13-11-18)25-23-16-19(2)34-14-15-35(30(32-8)33-17-20(3)36)26(27(23)34)21(4)24(25)28(29(37)38-9)39-31(5,6)7/h10-13,16-17,28,36H,8,14-15H2,1-7,9H3/b20-17+,33-30+/t28-/m0/s1
InChIKeyUXTNRVYAXXNKRJ-YJTWHALHSA-N
XLogP6.56
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134407244
(2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl (2S)-2-[9-[2-(2,2-difluoroethoxy)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161112435
methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134407386
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[2,7-dimethyl-5-(4-methylphenyl)-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[(2-methylpropan-2-yl)oxy]-1-[2,7,9-trimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one
CID 159574018
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 159919765
methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[2,7-dimethyl-5-(4-methylphenyl)-9-(2-methylsulfonyloxyethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-ethoxy-2-oxoethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161344484
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407306
methyl (2S)-2-[9-[5-(2-aminoethoxy)pyrimidin-2-yl]-2-butyl-7-methyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134407194
methyl (2S)-2-[(10S)-5-(4-chlorophenyl)-2,7-dimethyl-10-(2-oxopropoxymethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158778355
(2S)-2-[(10S)-5-(4-fluorophenyl)-2,7,9,10-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134606652
(2S)-2-[9-[5-[2-[acetyl(methyl)amino]ethoxy]pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[9-(5-butoxypyrimidin-2-yl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 159919764

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 155416204) is methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=N/C(=N\C=C(/C)O)N1CCn2c(C)cc3c(-c4ccc(C)cc4)c([C@H](OC(C)(C)C)C(=O)OC)c(C)c1c32.
What is the InChIKey of methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is UXTNRVYAXXNKRJ-YJTWHALHSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-18-10-12-22(13-11-18)25-23-16-19(2)34-14-15-35(30(32-8)33-17-20(3)36)26(27(23)34)21(4)24(25)28(29(37)38-9)39-31(5,6)7/h10-13,16-17,28,36H,8,14-15H2,1-7,9H3/b20-17+,33-30+/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 530.67 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[9-[N'-[(E)-2-hydroxyprop-1-enyl]-N-methylidenecarbamimidoyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 155416204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).