1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one

C30H41N3O3 — CID 110073004

IUPAC1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(Cc3ccc(C)c(C)c3)Cc3ccccc31)N2C(=O)COC
InChIInChI=1S/C30H41N3O3/c1-5-29(34)32-16-15-26-10-8-11-27(33(26)30(35)21-36-4)20-31(19-25-9-6-7-12-28(25)32)18-24-14-13-22(2)23(3)17-24/h6-7,9,12-14,17,26-27H,5,8,10-11,15-16,18-21H2,1-4H3
InChIKeyGBNDNLYRIYICFE-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.85
Rot. Bonds5

About 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one

1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one (PubChem CID 110073004) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
PubChem CID110073004
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
SMILESCCC(=O)N1CCC2CCCC(CN(Cc3ccc(C)c(C)c3)Cc3ccccc31)N2C(=O)COC
InChIInChI=1S/C30H41N3O3/c1-5-29(34)32-16-15-26-10-8-11-27(33(26)30(35)21-36-4)20-31(19-25-9-6-7-12-28(25)32)18-24-14-13-22(2)23(3)17-24/h6-7,9,12-14,17,26-27H,5,8,10-11,15-16,18-21H2,1-4H3
InChIKeyGBNDNLYRIYICFE-UHFFFAOYSA-N
XLogP4.85
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one with MolForge

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Related Compounds

1-[3-cyclohexyl-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110073019
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993306
1-[3-(cyclohexanecarbonyl)-18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071824
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252
1-[18-(3-methylbutyl)-3-[2-(4-methylpiperazin-1-yl)acetyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993339
1-[18-(3-methylbutyl)-3-(2-piperidin-1-ylacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993340
1-[11-propanoyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-pyrazol-1-ylbutan-1-one
CID 110071390
1-[6-[(4-chlorophenyl)methyl]-10-(cyclopentanecarbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methoxyethanone
CID 110068653

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The IUPAC name of 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one (CID 110073004) is 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The canonical SMILES for 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one is CCC(=O)N1CCC2CCCC(CN(Cc3ccc(C)c(C)c3)Cc3ccccc31)N2C(=O)COC.
What is the InChIKey of 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
The InChIKey is GBNDNLYRIYICFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-5-29(34)32-16-15-26-10-8-11-27(33(26)30(35)21-36-4)20-31(19-25-9-6-7-12-28(25)32)18-24-14-13-22(2)23(3)17-24/h6-7,9,12-14,17,26-27H,5,8,10-11,15-16,18-21H2,1-4H3.
What are the key properties of 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one?
1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one has a molecular weight of 491.68 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,4-dimethylphenyl)methyl]-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one is sourced from PubChem (CID 110073004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).