2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene

C29H39ClN2O2S — CID 145197212

IUPAC2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
SMILESC=C.CC(C)(C)C.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C[C@H]1C
InChIInChI=1S/C22H23ClN2O2S.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(23)8-6-15)17(10-19(26)27)14(3)21-22(18)24(12)11-13(2)25(21)28-4;1-5(2,3)4;1-2/h5-9,13H,10-11H2,1-4H3,(H,26,27);1-4H3;1-2H2/t13-;;/m1../s1
InChIKeyUGVYXONWFQJMAO-FFXKMJQXSA-N
MW515.16 g/mol
LogP8.55
Rot. Bonds4

About 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene

2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene (PubChem CID 145197212) has the molecular formula C29H39ClN2O2S and a molecular weight of 515.16 g/mol. Its IUPAC name is 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene.

Molecular Properties

Compound Name2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
PubChem CID145197212
Molecular FormulaC29H39ClN2O2S
Molecular Weight515.16 g/mol
Exact Mass514.24
IUPAC Name2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
SMILESC=C.CC(C)(C)C.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C[C@H]1C
InChIInChI=1S/C22H23ClN2O2S.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(23)8-6-15)17(10-19(26)27)14(3)21-22(18)24(12)11-13(2)25(21)28-4;1-5(2,3)4;1-2/h5-9,13H,10-11H2,1-4H3,(H,26,27);1-4H3;1-2H2/t13-;;/m1../s1
InChIKeyUGVYXONWFQJMAO-FFXKMJQXSA-N
XLogP8.55
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.16
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene with MolForge

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Related Compounds

1-[5-(4-chlorophenyl)-10-(difluoromethyl)-2,7-dimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]propan-2-one;2,2-dimethylpropane;ethene
CID 145197324
2-[5-(4-chlorophenyl)-2,7,11-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407601
2-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407340
2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197332
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]acetic acid
CID 134407303
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
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]acetic acid
CID 145197202
2-[9-[2-(cyclopropylamino)ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407452
2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407151
(3S)-3-[(10R)-5-(4-chlorophenyl)-9-[2-(dimethylamino)ethyl]-2,7,10-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
CID 158763409
N-[[5-(4-chlorophenyl)-6-ethyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]methyl]methanimine;formic acid;2-methylpropan-2-ol
CID 145197375
2-[9-[2-[acetyl(methyl)amino]ethyl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197230

Frequently Asked Questions

What is the IUPAC name of 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene?
The IUPAC name of 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene (CID 145197212) is 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene.
What is the SMILES notation for 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene?
The canonical SMILES for 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene is C=C.CC(C)(C)C.CSN1c2c(C)c(CC(=O)O)c(-c3ccc(Cl)cc3)c3cc(C)n(c23)C[C@H]1C.
What is the InChIKey of 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene?
The InChIKey is UGVYXONWFQJMAO-FFXKMJQXSA-N. The full InChI is InChI=1S/C22H23ClN2O2S.C5H12.C2H4/c1-12-9-18-20(15-5-7-16(23)8-6-15)17(10-19(26)27)14(3)21-22(18)24(12)11-13(2)25(21)28-4;1-5(2,3)4;1-2/h5-9,13H,10-11H2,1-4H3,(H,26,27);1-4H3;1-2H2/t13-;;/m1../s1.
What are the key properties of 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene?
2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene has a molecular weight of 515.16 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene is sourced from PubChem (CID 145197212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).