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

C27H35N3O3 — CID 145197225

IUPAC2-[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
SMILESC=NCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32.CC(C)(C)O
InChIInChI=1S/C23H25N3O2.C4H10O/c1-14-5-7-17(8-6-14)21-18(12-20(27)28)16(3)22-23-19(21)11-15(2)26(23)10-9-25(22)13-24-4;1-4(2,3)5/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,27,28);5H,1-3H3
InChIKeyQSFKSKIIPUJFTG-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.12
Rot. Bonds5

About 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

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 (PubChem CID 145197225) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID145197225
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[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
SMILESC=NCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32.CC(C)(C)O
InChIInChI=1S/C23H25N3O2.C4H10O/c1-14-5-7-17(8-6-14)21-18(12-20(27)28)16(3)22-23-19(21)11-15(2)26(23)10-9-25(22)13-24-4;1-4(2,3)5/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,27,28);5H,1-3H3
InChIKeyQSFKSKIIPUJFTG-UHFFFAOYSA-N
XLogP5.12
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-[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)-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-[7-fluoro-2,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407396
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
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-[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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=NCN1CCn2c(C)cc3c(-c4ccc(C)cc4)c(CC(=O)O)c(C)c1c32.CC(C)(C)O.
What is the InChIKey of 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?
The InChIKey is QSFKSKIIPUJFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C4H10O/c1-14-5-7-17(8-6-14)21-18(12-20(27)28)16(3)22-23-19(21)11-15(2)26(23)10-9-25(22)13-24-4;1-4(2,3)5/h5-8,11H,4,9-10,12-13H2,1-3H3,(H,27,28);5H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 449.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145197225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).