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

C33H45N3O3 — CID 110071791

IUPAC1-[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
SMILESCC(C)C(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCO3)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C33H45N3O3/c1-25(2)33(38)35-20-19-28-13-8-14-29(36(28)22-26-10-4-3-5-11-26)24-34(23-27-12-6-7-16-31(27)35)32(37)18-17-30-15-9-21-39-30/h3-7,10-12,16,25,28-30H,8-9,13-15,17-24H2,1-2H3
InChIKeyRICFWXONUFQGLB-UHFFFAOYSA-N
MW531.74 g/mol
LogP5.79
Rot. Bonds6

About 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

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 (PubChem CID 110071791) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110071791
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name1-[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
SMILESCC(C)C(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCO3)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C33H45N3O3/c1-25(2)33(38)35-20-19-28-13-8-14-29(36(28)22-26-10-4-3-5-11-26)24-34(23-27-12-6-7-16-31(27)35)32(37)18-17-30-15-9-21-39-30/h3-7,10-12,16,25,28-30H,8-9,13-15,17-24H2,1-2H3
InChIKeyRICFWXONUFQGLB-UHFFFAOYSA-N
XLogP5.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
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
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-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-[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
2-methyl-1-[10-(3-phenylpropanoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110074393
N-[3-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 110075260
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
1-[2-acetyl-6-(pyridin-2-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-3-(oxolan-2-yl)propan-1-one
CID 110073475
3-(oxolan-2-yl)-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one;hydrochloride
CID 119521161

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N1CCC2CCCC(CN(C(=O)CCC3CCCO3)Cc3ccccc31)N2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RICFWXONUFQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3/c1-25(2)33(38)35-20-19-28-13-8-14-29(36(28)22-26-10-4-3-5-11-26)24-34(23-27-12-6-7-16-31(27)35)32(37)18-17-30-15-9-21-39-30/h3-7,10-12,16,25,28-30H,8-9,13-15,17-24H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 531.74 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110071791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).