2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C21H33N3O3S — CID 138987244

IUPAC2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O3S/c25-20(22-18-6-9-28(26,27)14-18)13-24-8-3-4-15-10-16-11-17(21(15)24)12-23-7-2-1-5-19(16)23/h10,16-19,21H,1-9,11-14H2,(H,22,25)/t16-,17-,18?,19+,21+/m0/s1
InChIKeyTVMUGKQFAKHSJQ-UGRSUEEJSA-N
MW407.58 g/mol
LogP1.18
Rot. Bonds3

About 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 138987244) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID138987244
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H33N3O3S/c25-20(22-18-6-9-28(26,27)14-18)13-24-8-3-4-15-10-16-11-17(21(15)24)12-23-7-2-1-5-19(16)23/h10,16-19,21H,1-9,11-14H2,(H,22,25)/t16-,17-,18?,19+,21+/m0/s1
InChIKeyTVMUGKQFAKHSJQ-UGRSUEEJSA-N
XLogP1.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441841
N-(1,1-dioxothiolan-3-yl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942456
2-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 124732262
N-[4-[[(1R,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]sulfonyl]phenyl]acetamide
CID 98218810
[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-(2,6-dichloro-3-pyridinyl)methanone
CID 171157041
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 138987244) is 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is TVMUGKQFAKHSJQ-UGRSUEEJSA-N. The full InChI is InChI=1S/C21H33N3O3S/c25-20(22-18-6-9-28(26,27)14-18)13-24-8-3-4-15-10-16-11-17(21(15)24)12-23-7-2-1-5-19(16)23/h10,16-19,21H,1-9,11-14H2,(H,22,25)/t16-,17-,18?,19+,21+/m0/s1.
What are the key properties of 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 407.58 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 138987244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).