4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone

C20H26N2OS — CID 71881880

IUPAC4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H26N2OS/c23-20(19-15-16-7-3-1-2-4-8-18(16)24-19)22-13-9-17(10-14-22)21-11-5-6-12-21/h5-6,11-12,15,17H,1-4,7-10,13-14H2
InChIKeyQEJXGMUXQQIPCF-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.69
Rot. Bonds2

About 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone

4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone (PubChem CID 71881880) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
PubChem CID71881880
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCC(n2cccc2)CC1
InChIInChI=1S/C20H26N2OS/c23-20(19-15-16-7-3-1-2-4-8-18(16)24-19)22-13-9-17(10-14-22)21-11-5-6-12-21/h5-6,11-12,15,17H,1-4,7-10,13-14H2
InChIKeyQEJXGMUXQQIPCF-UHFFFAOYSA-N
XLogP4.69
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone 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

(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
[4-(bromomethyl)piperidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 80678205
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301
N-benzyl-1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)piperidine-4-carboxamide
CID 41305146

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone (CID 71881880) is 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone is O=C(c1cc2c(s1)CCCCCC2)N1CCC(n2cccc2)CC1.
What is the InChIKey of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
The InChIKey is QEJXGMUXQQIPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c23-20(19-15-16-7-3-1-2-4-8-18(16)24-19)22-13-9-17(10-14-22)21-11-5-6-12-21/h5-6,11-12,15,17H,1-4,7-10,13-14H2.
What are the key properties of 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone?
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone has a molecular weight of 342.51 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(4-pyrrol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 71881880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).