[(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

C15H20N2OS — CID 102679677

IUPAC[(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
SMILESO=C(c1cc2c(s1)CCC2)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H20N2OS/c18-15(14-7-10-3-1-5-13(10)19-14)17-8-11-4-2-6-16-12(11)9-17/h7,11-12,16H,1-6,8-9H2/t11-,12+/m0/s1
InChIKeyINBXBWJHMOMYHA-NWDGAFQWSA-N
MW276.40 g/mol
LogP2.06
Rot. Bonds1

About [(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

[(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 (PubChem CID 102679677) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102679677
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name[(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
SMILESO=C(c1cc2c(s1)CCC2)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H20N2OS/c18-15(14-7-10-3-1-5-13(10)19-14)17-8-11-4-2-6-16-12(11)9-17/h7,11-12,16H,1-6,8-9H2/t11-,12+/m0/s1
InChIKeyINBXBWJHMOMYHA-NWDGAFQWSA-N
XLogP2.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

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
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-benzothiophen-2-yl)methanone
CID 102679792
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-thieno[3,2-b]thiophen-5-ylmethanone
CID 102679789
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
CID 154852601
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 2315040
[(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
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
(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]-(3,5-dibromophenyl)methanone
CID 107973654
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3,5-dichlorophenyl)methanone
CID 102680250
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 110107972

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1cc2c(s1)CCC2)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is INBXBWJHMOMYHA-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20N2OS/c18-15(14-7-10-3-1-5-13(10)19-14)17-8-11-4-2-6-16-12(11)9-17/h7,11-12,16H,1-6,8-9H2/t11-,12+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 276.40 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102679677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).