1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone

C32H43N3O3 — CID 110071939

IUPAC1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2CCCC(CN(C(=O)C3CCCCC3)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C32H43N3O3/c1-38-24-31(36)34-20-19-28-16-10-17-29(35(28)21-25-11-4-2-5-12-25)23-33(22-27-15-8-9-18-30(27)34)32(37)26-13-6-3-7-14-26/h2,4-5,8-9,11-12,15,18,26,28-29H,3,6-7,10,13-14,16-17,19-24H2,1H3
InChIKeyJUWWKYXQFSHULJ-UHFFFAOYSA-N
MW517.71 g/mol
LogP5.40
Rot. Bonds5

About 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone

1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone (PubChem CID 110071939) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
PubChem CID110071939
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Name1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC2CCCC(CN(C(=O)C3CCCCC3)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C32H43N3O3/c1-38-24-31(36)34-20-19-28-16-10-17-29(35(28)21-25-11-4-2-5-12-25)23-33(22-27-15-8-9-18-30(27)34)32(37)26-13-6-3-7-14-26/h2,4-5,8-9,11-12,15,18,26,28-29H,3,6-7,10,13-14,16-17,19-24H2,1H3
InChIKeyJUWWKYXQFSHULJ-UHFFFAOYSA-N
XLogP5.40
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone with MolForge

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Related Compounds

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-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
CID 110071794
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
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-[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
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 155993451
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-[2-(2-methoxyacetyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]butan-1-one
CID 110063972
1-[9-[1-[(4-chlorophenyl)methyl]azetidine-3-carbonyl]-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 110065613
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-[18-benzyl-3-[3-(oxolan-2-yl)propanoyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methylpropan-1-one
CID 110071791

Frequently Asked Questions

What is the IUPAC name of 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone?
The canonical SMILES for 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone is COCC(=O)N1CCC2CCCC(CN(C(=O)C3CCCCC3)Cc3ccccc31)N2Cc1ccccc1.
What is the InChIKey of 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone?
The InChIKey is JUWWKYXQFSHULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-38-24-31(36)34-20-19-28-16-10-17-29(35(28)21-25-11-4-2-5-12-25)23-33(22-27-15-8-9-18-30(27)34)32(37)26-13-6-3-7-14-26/h2,4-5,8-9,11-12,15,18,26,28-29H,3,6-7,10,13-14,16-17,19-24H2,1H3.
What are the key properties of 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone?
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone has a molecular weight of 517.71 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone is sourced from PubChem (CID 110071939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).