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

C18H26N2O2S — CID 127023109

IUPAC1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1
InChIInChI=1S/C18H26N2O2S/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16/h2,4,8,14-16H,1,3,5-7,9-13H2/t14-,15+,16?/m0/s1
InChIKeyDXYJPJPUTUFQAR-QMRHZFGWSA-N
MW334.49 g/mol
LogP2.25
Rot. Bonds4

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

1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone (PubChem CID 127023109) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone
PubChem CID127023109
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1
InChIInChI=1S/C18H26N2O2S/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16/h2,4,8,14-16H,1,3,5-7,9-13H2/t14-,15+,16?/m0/s1
InChIKeyDXYJPJPUTUFQAR-QMRHZFGWSA-N
XLogP2.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide
CID 45202291
2-[(3aR,7S,7aS)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-morpholin-4-ylethanone
CID 97379946
[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-(3-methylthiophen-2-yl)methanone
CID 97386762
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone
CID 97459922
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-[9-(Oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]-2-thiophen-2-ylethanone
CID 118739161
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 127021136
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 127023866
1-[4-(Morpholin-4-ylmethyl)azepan-1-yl]-2-thiophen-2-ylethanone
CID 124042404
1-[4-[(2,6-Dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53562535
2-[[(2R)-oxolan-2-yl]methyl]-8-(3-thiophen-3-ylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
CID 97197774

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone (CID 127023109) is 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1C[C@H]2CN(CC3CCCO3)CC[C@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone?
The InChIKey is DXYJPJPUTUFQAR-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H26N2O2S/c21-18(9-17-4-2-8-23-17)20-11-14-5-6-19(10-15(14)12-20)13-16-3-1-7-22-16/h2,4,8,14-16H,1,3,5-7,9-13H2/t14-,15+,16?/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone?
1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone has a molecular weight of 334.49 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-(oxolan-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 127023109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).