3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione

C14H19NO2S — CID 163792934

IUPAC3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione
SMILESCN1CC23CC4CC(CC(C4)C2C(=O)CC1=O)S3
InChIInChI=1S/C14H19NO2S/c1-15-7-14-6-8-2-9(4-10(3-8)18-14)13(14)11(16)5-12(15)17/h8-10,13H,2-7H2,1H3
InChIKeyMYJKDPVQHLJAMJ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.71
Rot. Bonds

About 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione

3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione (PubChem CID 163792934) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione.

Molecular Properties

Compound Name3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione
PubChem CID163792934
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione
SMILESCN1CC23CC4CC(CC(C4)C2C(=O)CC1=O)S3
InChIInChI=1S/C14H19NO2S/c1-15-7-14-6-8-2-9(4-10(3-8)18-14)13(14)11(16)5-12(15)17/h8-10,13H,2-7H2,1H3
InChIKeyMYJKDPVQHLJAMJ-UHFFFAOYSA-N
XLogP1.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione with MolForge

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Related Compounds

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CID 134818073
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CID 112597692
3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 134818054
1-(2-hydroxy-1-adamantyl)ethanone
CID 591962
2,9-dimethyl-6-oxa-2,9-diazaspiro[4.5]decan-3-one
CID 91304398
4-ethyl-4-azatetracyclo[7.3.1.17,11.01,6]tetradecan-3-one
CID 78130764
3-methyl-3-azatetracyclo[6.3.1.16,10.01,5]tridecane
CID 44590878
N-(2-adamantyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 78859348
1-(5-hydroxy-2-adamantyl)-3,4,4-trimethylimidazolidin-2-one
CID 57495541
1-methyladamantan-2-ol
CID 12697517
ethane;1,4,4-trimethylpyrrolidin-2-one
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N-(1-adamantyl)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 8014763

Frequently Asked Questions

What is the IUPAC name of 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione?
The IUPAC name of 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione (CID 163792934) is 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione.
What is the SMILES notation for 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione?
The canonical SMILES for 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione is CN1CC23CC4CC(CC(C4)C2C(=O)CC1=O)S3.
What is the InChIKey of 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione?
The InChIKey is MYJKDPVQHLJAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-15-7-14-6-8-2-9(4-10(3-8)18-14)13(14)11(16)5-12(15)17/h8-10,13H,2-7H2,1H3.
What are the key properties of 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione?
3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione has a molecular weight of 265.38 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-13-thia-3-azatetracyclo[8.3.1.18,12.01,7]pentadecane-4,6-dione is sourced from PubChem (CID 163792934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).