(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C17H23NO2S — CID 63764131

IUPAC(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1C2CCC1CC(O)C2
InChIInChI=1S/C17H23NO2S/c19-14-9-12-6-7-13(10-14)18(12)17(20)16-8-11-4-2-1-3-5-15(11)21-16/h8,12-14,19H,1-7,9-10H2
InChIKeyTVAIHSZQZWPCNQ-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.14
Rot. Bonds1

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 63764131) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID63764131
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCC2)N1C2CCC1CC(O)C2
InChIInChI=1S/C17H23NO2S/c19-14-9-12-6-7-13(10-14)18(12)17(20)16-8-11-4-2-1-3-5-15(11)21-16/h8,12-14,19H,1-7,9-10H2
InChIKeyTVAIHSZQZWPCNQ-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone with MolForge

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Related Compounds

1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169383
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
CID 71881880
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
cyclohexyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 114962155
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 63764131) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCC2)N1C2CCC1CC(O)C2.
What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is TVAIHSZQZWPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-14-9-12-6-7-13(10-14)18(12)17(20)16-8-11-4-2-1-3-5-15(11)21-16/h8,12-14,19H,1-7,9-10H2.
What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 305.44 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 63764131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).