ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol

C33H48N2O4 — CID 145197309

IUPACethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol
SMILESC=C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2CC2COC2)c1-c1ccc(C)cc1.COC=O
InChIInChI=1S/C25H30N2O.C4H10O.C2H4O2.C2H4/c1-5-21-18(4)24-25-22(23(21)20-8-6-16(2)7-9-20)12-17(3)27(25)11-10-26(24)13-19-14-28-15-19;1-4(2,3)5;1-4-2-3;1-2/h6-9,12,19H,5,10-11,13-15H2,1-4H3;5H,1-3H3;2H,1H3;1-2H2
InChIKeyCPDROXFDBGSMTR-UHFFFAOYSA-N
MW536.76 g/mol
LogP6.63
Rot. Bonds5

About ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol

ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol (PubChem CID 145197309) has the molecular formula C33H48N2O4 and a molecular weight of 536.76 g/mol. Its IUPAC name is ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol.

Molecular Properties

Compound Nameethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol
PubChem CID145197309
Molecular FormulaC33H48N2O4
Molecular Weight536.76 g/mol
Exact Mass536.36
IUPAC Nameethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol
SMILESC=C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2CC2COC2)c1-c1ccc(C)cc1.COC=O
InChIInChI=1S/C25H30N2O.C4H10O.C2H4O2.C2H4/c1-5-21-18(4)24-25-22(23(21)20-8-6-16(2)7-9-20)12-17(3)27(25)11-10-26(24)13-19-14-28-15-19;1-4(2,3)5;1-4-2-3;1-2/h6-9,12,19H,5,10-11,13-15H2,1-4H3;5H,1-3H3;2H,1H3;1-2H2
InChIKeyCPDROXFDBGSMTR-UHFFFAOYSA-N
XLogP6.63
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol 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
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
6-ethyl-9-ethylsulfonyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 134407268
acetylene;[2-[6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]pyrimidin-5-yl] trifluoromethanesulfonate;methyl formate;2-methylpropan-2-ol
CID 145197072
methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
CID 145197086
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
acetylene;2-[5-(4-methoxyphenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetaldehyde;2-methylpropan-2-ol
CID 145197241
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
1-[2,7-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-yl]butan-1-one
CID 134407357
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-[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
acetylene;4-[5-[6-ethyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]-1,3,4-oxadiazol-2-yl]-2-methanimidoyl-N-methylaniline;formic acid;2-methylpropan-2-ol
CID 144959988

Frequently Asked Questions

What is the IUPAC name of ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol?
The IUPAC name of ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol (CID 145197309) is ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol.
What is the SMILES notation for ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol?
The canonical SMILES for ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol is C=C.CC(C)(C)O.CCc1c(C)c2c3c(cc(C)n3CCN2CC2COC2)c1-c1ccc(C)cc1.COC=O.
What is the InChIKey of ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol?
The InChIKey is CPDROXFDBGSMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O.C4H10O.C2H4O2.C2H4/c1-5-21-18(4)24-25-22(23(21)20-8-6-16(2)7-9-20)12-17(3)27(25)11-10-26(24)13-19-14-28-15-19;1-4(2,3)5;1-4-2-3;1-2/h6-9,12,19H,5,10-11,13-15H2,1-4H3;5H,1-3H3;2H,1H3;1-2H2.
What are the key properties of ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol?
ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol has a molecular weight of 536.76 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;6-ethyl-2,7-dimethyl-5-(4-methylphenyl)-9-(oxetan-3-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;methyl formate;2-methylpropan-2-ol is sourced from PubChem (CID 145197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).