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

C19H29N3OS — CID 98777361

IUPAC1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C19H29N3OS/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3/t15-,16+,18+/m1/s1
InChIKeyHMBHDBCDRURMFD-RYRKJORJSA-N
MW347.53 g/mol
LogP2.31
Rot. Bonds4

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

1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (PubChem CID 98777361) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
PubChem CID98777361
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
SMILESCN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21
InChIInChI=1S/C19H29N3OS/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3/t15-,16+,18+/m1/s1
InChIKeyHMBHDBCDRURMFD-RYRKJORJSA-N
XLogP2.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2S,3aS,7aS)-2-(Pyrrolidine-1-carbonyl)-octahydro-indol-1-yl]-((1R,2S)-2-thiophen-2-yl-cyclopropyl)-methanone
CID 44316713
N-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-2-thiophen-2-ylacetamide
CID 14040442
1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-thiophen-3-ylethanone
CID 44448393
6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl-(4-methylpiperazin-1-yl)methanone
CID 71995332
1-[(2S,3aR,7aS)-1-acetyl-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97460092
(3aS,7aS)-1-[(5-methylthiophen-2-yl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460794
1-[2-(Dimethylamino)ethyl]-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493714
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97510585
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-1-methyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 98777342
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-3-ylethanone
CID 98777362
2-Cyclopentyl-1-(4-methylpiperidin-1-yl)-2-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 46152863
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022163

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone (CID 98777361) is 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is CN1[C@H](CN2CCCC2)C[C@@H]2CN(C(=O)Cc3cccs3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
The InChIKey is HMBHDBCDRURMFD-RYRKJORJSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-20-16(14-21-7-2-3-8-21)11-15-13-22(9-6-18(15)20)19(23)12-17-5-4-10-24-17/h4-5,10,15-16,18H,2-3,6-9,11-14H2,1H3/t15-,16+,18+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone?
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone has a molecular weight of 347.53 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 98777361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).