1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one

C18H32N2O3S — CID 155877701

IUPAC1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1
InChIInChI=1S/C18H32N2O3S/c1-24(22,23)11-8-18(21)20-13-16-6-9-19(10-7-17(16)14-20)12-15-4-2-3-5-15/h15-17H,2-14H2,1H3/t16-,17+
InChIKeyFSWXBOQZSPTWJA-CALCHBBNSA-N
MW356.53 g/mol
LogP1.78
Rot. Bonds5

About 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one

1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one (PubChem CID 155877701) has the molecular formula C18H32N2O3S and a molecular weight of 356.53 g/mol. Its IUPAC name is 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
PubChem CID155877701
Molecular FormulaC18H32N2O3S
Molecular Weight356.53 g/mol
Exact Mass356.21
IUPAC Name1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1
InChIInChI=1S/C18H32N2O3S/c1-24(22,23)11-8-18(21)20-13-16-6-9-19(10-7-17(16)14-20)12-15-4-2-3-5-15/h15-17H,2-14H2,1H3/t16-,17+
InChIKeyFSWXBOQZSPTWJA-CALCHBBNSA-N
XLogP1.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one with MolForge

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Related Compounds

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CID 62068727
1-(cycloheptylmethyl)-4-(2-methylsulfonylethyl)piperazine
CID 75507205
1-(cyclopentylmethyl)-3-methylsulfonylpyrrolidine
CID 121183164
1-[(5aR,8aR)-4-(cyclopentylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-methylsulfonylethanone
CID 124782945
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylsulfonylpropan-1-one
CID 131889002
3-[(4-methylpiperidin-1-yl)methyl]-1-(2-methylsulfonylethyl)piperidine
CID 122132509
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(3-fluorothiophen-2-yl)methanone
CID 155877937
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
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3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one (CID 155877701) is 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1C[C@H]2CCN(CC3CCCC3)CC[C@H]2C1.
What is the InChIKey of 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is FSWXBOQZSPTWJA-CALCHBBNSA-N. The full InChI is InChI=1S/C18H32N2O3S/c1-24(22,23)11-8-18(21)20-13-16-6-9-19(10-7-17(16)14-20)12-15-4-2-3-5-15/h15-17H,2-14H2,1H3/t16-,17+.
What are the key properties of 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one?
1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 356.53 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 155877701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).