[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

C24H30N2OS — CID 92574107

IUPAC[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(C3CCCCC3)CC[C@@H]21
InChIInChI=1S/C24H30N2OS/c27-24(18-7-3-1-4-8-18)26-16-21(19-12-14-28-17-19)22-15-25(13-11-23(22)26)20-9-5-2-6-10-20/h1,3-4,7-8,12,14,17,20-23H,2,5-6,9-11,13,15-16H2/t21-,22-,23-/m0/s1
InChIKeyNNMYSLYYJIACQG-VABKMULXSA-N
MW394.58 g/mol
LogP5.01
Rot. Bonds3

About [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (PubChem CID 92574107) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
PubChem CID92574107
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC Name[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(C3CCCCC3)CC[C@@H]21
InChIInChI=1S/C24H30N2OS/c27-24(18-7-3-1-4-8-18)26-16-21(19-12-14-28-17-19)22-15-25(13-11-23(22)26)20-9-5-2-6-10-20/h1,3-4,7-8,12,14,17,20-23H,2,5-6,9-11,13,15-16H2/t21-,22-,23-/m0/s1
InChIKeyNNMYSLYYJIACQG-VABKMULXSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone 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

[(3S,3aS,7aR)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572408
phenyl-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 60770024
[(3R,3aR,7aS)-5-(cyclohexylmethyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92578403
[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572403
[(3S,3aS,7aR)-5-[(3-fluorophenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572411
[(3R,3aR,7aS)-5-[(2-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92562062
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
N'-benzoyl-2-thiophen-3-ylpyrrolidine-1-carbohydrazide
CID 51124417
(4-bromophenyl)-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 42961741
[(3R,3aR,7aS)-5-[(3-methylphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92560873
pyridin-3-yl-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51729082
(3-chlorophenyl)-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51728774

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The IUPAC name of [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (CID 92574107) is [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H](c2ccsc2)[C@@H]2CN(C3CCCCC3)CC[C@@H]21.
What is the InChIKey of [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The InChIKey is NNMYSLYYJIACQG-VABKMULXSA-N. The full InChI is InChI=1S/C24H30N2OS/c27-24(18-7-3-1-4-8-18)26-16-21(19-12-14-28-17-19)22-15-25(13-11-23(22)26)20-9-5-2-6-10-20/h1,3-4,7-8,12,14,17,20-23H,2,5-6,9-11,13,15-16H2/t21-,22-,23-/m0/s1.
What are the key properties of [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
[(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone has a molecular weight of 394.58 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7aS)-5-cyclohexyl-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 92574107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).