[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

C18H24N2OS — CID 124743879

IUPAC[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C18H24N2OS/c21-18(17-8-12-4-3-6-16(12)22-17)20-10-13-9-19-7-2-1-5-15(19)14(13)11-20/h8,13-15H,1-7,9-11H2/t13-,14+,15-/m0/s1
InChIKeyZGBGTYGDPXRPQX-ZNMIVQPWSA-N
MW316.47 g/mol
LogP2.79
Rot. Bonds1

About [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone

[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (PubChem CID 124743879) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
PubChem CID124743879
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCC2)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C18H24N2OS/c21-18(17-8-12-4-3-6-16(12)22-17)20-10-13-9-19-7-2-1-5-15(19)14(13)11-20/h8,13-15H,1-7,9-11H2/t13-,14+,15-/m0/s1
InChIKeyZGBGTYGDPXRPQX-ZNMIVQPWSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone with MolForge

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Related Compounds

5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 66211793
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
(3R,4R)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 120979073
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 102679677
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
[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
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441
(4-amino-3-ethylpiperidin-1-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 81456961
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
N-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 94867260

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The IUPAC name of [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone (CID 124743879) is [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone.
What is the SMILES notation for [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The canonical SMILES for [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCC2)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1.
What is the InChIKey of [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
The InChIKey is ZGBGTYGDPXRPQX-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H24N2OS/c21-18(17-8-12-4-3-6-16(12)22-17)20-10-13-9-19-7-2-1-5-15(19)14(13)11-20/h8,13-15H,1-7,9-11H2/t13-,14+,15-/m0/s1.
What are the key properties of [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone?
[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone has a molecular weight of 316.47 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 124743879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).