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

C18H27N3OS — CID 97460106

IUPAC[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21
InChIInChI=1S/C18H27N3OS/c1-19-16(12-20-6-2-3-7-20)10-15-11-21(8-4-17(15)19)18(22)14-5-9-23-13-14/h5,9,13,15-17H,2-4,6-8,10-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyDZIXDKMNKZZYMC-IKGGRYGDSA-N
MW333.50 g/mol
LogP2.38
Rot. Bonds3

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

[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone (PubChem CID 97460106) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone
PubChem CID97460106
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21
InChIInChI=1S/C18H27N3OS/c1-19-16(12-20-6-2-3-7-20)10-15-11-21(8-4-17(15)19)18(22)14-5-9-23-13-14/h5,9,13,15-17H,2-4,6-8,10-12H2,1H3/t15-,16+,17+/m1/s1
InChIKeyDZIXDKMNKZZYMC-IKGGRYGDSA-N
XLogP2.38
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone (CID 97460106) is [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone is CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21.
What is the InChIKey of [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is DZIXDKMNKZZYMC-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-19-16(12-20-6-2-3-7-20)10-15-11-21(8-4-17(15)19)18(22)14-5-9-23-13-14/h5,9,13,15-17H,2-4,6-8,10-12H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone?
[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 333.50 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 97460106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).