methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

C25H28N2O2 — CID 145197093

IUPACmethyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-15-5-7-18(8-6-15)23-19(14-22(28)29-4)16(2)24-25-20(23)13-21(17-9-10-17)27(25)12-11-26(24)3/h5-8,13,17H,9-12,14H2,1-4H3
InChIKeyNUJNJDASLZSZND-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.97
Rot. Bonds4

About methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate

methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (PubChem CID 145197093) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
PubChem CID145197093
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namemethyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1-c1ccc(C)cc1
InChIInChI=1S/C25H28N2O2/c1-15-5-7-18(8-6-15)23-19(14-22(28)29-4)16(2)24-25-20(23)13-21(17-9-10-17)27(25)12-11-26(24)3/h5-8,13,17H,9-12,14H2,1-4H3
InChIKeyNUJNJDASLZSZND-UHFFFAOYSA-N
XLogP4.97
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate with MolForge

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Related Compounds

methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate
CID 145197319
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
methyl 2-[9-[5-(hydroxymethyl)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]acetate
CID 134407235
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
7,9-dimethyl-5-(4-methylphenyl)-6-(2-methylprop-2-enyl)-2-propyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 134407595
2-[7,9-dimethyl-5-(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197146
methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197545
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
1-(4-fluorophenyl)-N-methylmethanamine;2-[2-formyl-7,9-dimethyl-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 144960055
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-[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
methyl 2-[(10S)-5-(4-chlorophenyl)-10-[1-(2-ethoxy-2-oxoethoxy)ethenyl]-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The IUPAC name of methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate (CID 145197093) is methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The canonical SMILES for methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is COC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1-c1ccc(C)cc1.
What is the InChIKey of methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
The InChIKey is NUJNJDASLZSZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-15-5-7-18(8-6-15)23-19(14-22(28)29-4)16(2)24-25-20(23)13-21(17-9-10-17)27(25)12-11-26(24)3/h5-8,13,17H,9-12,14H2,1-4H3.
What are the key properties of methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate?
methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate has a molecular weight of 388.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate is sourced from PubChem (CID 145197093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).