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

C31H39N5O5S — CID 110075260

IUPACN-[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
SMILESCC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C31H39N5O5S/c1-22-31(23(2)41-33-22)42(39,40)32-17-15-30(38)34-20-26-11-7-8-12-29(26)35(24(3)37)18-16-27-13-14-28(21-34)36(27)19-25-9-5-4-6-10-25/h4-12,27-28,32H,13-21H2,1-3H3/t27-,28+/m0/s1
InChIKeySSYVBNJZPSRSHV-WUFINQPMSA-N
MW593.75 g/mol
LogP3.78
Rot. Bonds7

About 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

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 (PubChem CID 110075260) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID110075260
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC NameN-[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
SMILESCC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)Cc3ccccc31)N2Cc1ccccc1
InChIInChI=1S/C31H39N5O5S/c1-22-31(23(2)41-33-22)42(39,40)32-17-15-30(38)34-20-26-11-7-8-12-29(26)35(24(3)37)18-16-27-13-14-28(21-34)36(27)19-25-9-5-4-6-10-25/h4-12,27-28,32H,13-21H2,1-3H3/t27-,28+/m0/s1
InChIKeySSYVBNJZPSRSHV-WUFINQPMSA-N
XLogP3.78
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065957
2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133072919
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3-fluorophenoxy)propan-1-one
CID 110075249
3,5-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 40710414
1-[(1R,14S)-11-acetyl-17-(pyridin-2-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-(3,4-dimethylphenyl)sulfonylpropan-1-one
CID 110063191
1-[(1S,14R)-11-acetyl-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 133073395
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-[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
3,5-dimethyl-N-[3-oxo-3-(4-oxo-2,3-dihydroquinolin-1-yl)propyl]-1,2-oxazole-4-sulfonamide
CID 110618333
1-[(1S,14R)-17-[(4-chlorophenyl)methyl]-3-(6-methylpyridine-3-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110066332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCNS(=O)(=O)c3c(C)noc3C)Cc3ccccc31)N2Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is SSYVBNJZPSRSHV-WUFINQPMSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-22-31(23(2)41-33-22)42(39,40)32-17-15-30(38)34-20-26-11-7-8-12-29(26)35(24(3)37)18-16-27-13-14-28(21-34)36(27)19-25-9-5-4-6-10-25/h4-12,27-28,32H,13-21H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 593.75 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).