(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C19H29N3O5S — CID 133110551

IUPAC(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)(C)CN1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCN(S(C)(=O)=O)CC2)C3C1=O
InChIInChI=1S/C19H29N3O5S/c1-18(2,3)11-21-12-19-6-5-13(27-19)14(15(19)17(21)24)16(23)20-7-9-22(10-8-20)28(4,25)26/h5-6,13-15H,7-12H2,1-4H3/t13-,14?,15?,19-/m1/s1
InChIKeyFQFZTXCAVUMHKW-BEFRKJEDSA-N
MW411.52 g/mol
LogP-0.08
Rot. Bonds3

About (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 133110551) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID133110551
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)(C)CN1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCN(S(C)(=O)=O)CC2)C3C1=O
InChIInChI=1S/C19H29N3O5S/c1-18(2,3)11-21-12-19-6-5-13(27-19)14(15(19)17(21)24)16(23)20-7-9-22(10-8-20)28(4,25)26/h5-6,13-15H,7-12H2,1-4H3/t13-,14?,15?,19-/m1/s1
InChIKeyFQFZTXCAVUMHKW-BEFRKJEDSA-N
XLogP-0.08
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70767403
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
N-[2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 70782626
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124830620
(1R,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
methyl (1S,5S,6R,7S)-3-(2-methylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306900
(1R,5S,6R,7S)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11863196
(1S,5S,6R,7R)-4-oxo-3-[(4Z)-2,2,5,9-tetramethyldeca-4,8-dienyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6875657

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 133110551) is (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(C)(C)CN1C[C@@]23C=C[C@@H](O2)C(C(=O)N2CCN(S(C)(=O)=O)CC2)C3C1=O.
What is the InChIKey of (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is FQFZTXCAVUMHKW-BEFRKJEDSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-18(2,3)11-21-12-19-6-5-13(27-19)14(15(19)17(21)24)16(23)20-7-9-22(10-8-20)28(4,25)26/h5-6,13-15H,7-12H2,1-4H3/t13-,14?,15?,19-/m1/s1.
What are the key properties of (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 411.52 g/mol, XLogP of -0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 133110551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).