1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C17H25N3O2S — CID 97460088

IUPAC1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21
InChIInChI=1S/C17H25N3O2S/c1-12(21)20-15(10-18(2)3)8-14-9-19(6-4-16(14)20)17(22)13-5-7-23-11-13/h5,7,11,14-16H,4,6,8-10H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyLTEUGSBDSVLXPA-PMPSAXMXSA-N
MW335.47 g/mol
LogP1.76
Rot. Bonds3

About 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97460088) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97460088
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21
InChIInChI=1S/C17H25N3O2S/c1-12(21)20-15(10-18(2)3)8-14-9-19(6-4-16(14)20)17(22)13-5-7-23-11-13/h5,7,11,14-16H,4,6,8-10H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyLTEUGSBDSVLXPA-PMPSAXMXSA-N
XLogP1.76
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97377400
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97420779
[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-thiophen-3-ylmethanone
CID 97421660
[(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
(1-Ethyl-1,8-diazaspiro[4.5]decan-8-yl)-thiophen-3-ylmethanone
CID 97493554
N-methyl-2-[8-(thiophene-3-carbonyl)-1,8-diazaspiro[4.5]decan-1-yl]acetamide
CID 97493601
[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone
CID 97508942
[(2S,4S)-4-fluoro-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 110875949
2-Methyl-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738840
2-Ethyl-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738841
2-(Cyclopropylmethyl)-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118739680
2-(3-Methoxypropyl)-6-(thiophene-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118739681

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97460088) is 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccsc3)CC[C@@H]21.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is LTEUGSBDSVLXPA-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12(21)20-15(10-18(2)3)8-14-9-19(6-4-16(14)20)17(22)13-5-7-23-11-13/h5,7,11,14-16H,4,6,8-10H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 335.47 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(thiophene-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97460088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).