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

C27H41N3O3 — CID 110073019

IUPAC1-[3-cyclohexyl-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(C3CCCCC3)Cc3ccccc31)N2C(=O)COC
InChIInChI=1S/C27H41N3O3/c1-3-26(31)29-17-16-23-13-9-14-24(30(23)27(32)20-33-2)19-28(22-11-5-4-6-12-22)18-21-10-7-8-15-25(21)29/h7-8,10,15,22-24H,3-6,9,11-14,16-20H2,1-2H3
InChIKeyWQDMHWZWVLSRQW-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.36
Rot. Bonds4

About 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

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 (PubChem CID 110073019) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-cyclohexyl-18-(2-methoxyacetyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
PubChem CID110073019
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC Name1-[3-cyclohexyl-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(C3CCCCC3)Cc3ccccc31)N2C(=O)COC
InChIInChI=1S/C27H41N3O3/c1-3-26(31)29-17-16-23-13-9-14-24(30(23)27(32)20-33-2)19-28(22-11-5-4-6-12-22)18-21-10-7-8-15-25(21)29/h7-8,10,15,22-24H,3-6,9,11-14,16-20H2,1-2H3
InChIKeyWQDMHWZWVLSRQW-UHFFFAOYSA-N
XLogP4.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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-[9-(1-cyclohexylazetidine-3-carbonyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133073158
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
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-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071747
3-cyclohexyl-1-[18-(3-methylbutyl)-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]propan-1-one
CID 155993327
1-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
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-[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-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
1-(18-methyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)propan-1-one
CID 110071571

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N1CCC2CCCC(CN(C3CCCCC3)Cc3ccccc31)N2C(=O)COC.
What is the InChIKey of 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?
The InChIKey is WQDMHWZWVLSRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-3-26(31)29-17-16-23-13-9-14-24(30(23)27(32)20-33-2)19-28(22-11-5-4-6-12-22)18-21-10-7-8-15-25(21)29/h7-8,10,15,22-24H,3-6,9,11-14,16-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 455.64 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110073019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).