[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone

C18H21N3OS — CID 124794311

IUPAC[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H]2CCN(Cc3ccncc3)C[C@H]2C1
InChIInChI=1S/C18H21N3OS/c22-18(16-4-8-23-13-16)21-11-15-3-7-20(10-17(15)12-21)9-14-1-5-19-6-2-14/h1-2,4-6,8,13,15,17H,3,7,9-12H2/t15-,17+/m1/s1
InChIKeyQZXMSWRNKCKDKU-WBVHZDCISA-N
MW327.45 g/mol
LogP2.74
Rot. Bonds3

About [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone

[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone (PubChem CID 124794311) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
PubChem CID124794311
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H]2CCN(Cc3ccncc3)C[C@H]2C1
InChIInChI=1S/C18H21N3OS/c22-18(16-4-8-23-13-16)21-11-15-3-7-20(10-17(15)12-21)9-14-1-5-19-6-2-14/h1-2,4-6,8,13,15,17H,3,7,9-12H2/t15-,17+/m1/s1
InChIKeyQZXMSWRNKCKDKU-WBVHZDCISA-N
XLogP2.74
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376850
[(3aR,6aR)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 97376851
[(3aS,7aR)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-pyrazin-2-ylmethanone
CID 124916102
[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]-thiophen-3-ylmethanone
CID 97121178
[9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-thiophen-3-ylmethanone
CID 97450861
[(4R,4aR,7aR)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 124789933
(3aR,7aR)-2-(pyridin-4-ylmethyl)-5-thiophen-3-yl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 97403168
[2-[3-(3-chloro-4-methylanilino)propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-3-ylmethanone
CID 69148702
(3aS,7aS)-5-(pyridin-4-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127022095
(3aR,7aS)-5-(pyridin-4-ylmethyl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridine
CID 125118012
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
(3aS,7aS)-5-(cyclopropylmethyl)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 97377225

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone (CID 124794311) is [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@H]2CCN(Cc3ccncc3)C[C@H]2C1.
What is the InChIKey of [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone?
The InChIKey is QZXMSWRNKCKDKU-WBVHZDCISA-N. The full InChI is InChI=1S/C18H21N3OS/c22-18(16-4-8-23-13-16)21-11-15-3-7-20(10-17(15)12-21)9-14-1-5-19-6-2-14/h1-2,4-6,8,13,15,17H,3,7,9-12H2/t15-,17+/m1/s1.
What are the key properties of [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone?
[(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone has a molecular weight of 327.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 124794311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).