[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone

C16H26N4O4S — CID 171143659

IUPAC[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC3(COC)CN(S(C)(=O)=O)CC3C2)n1
InChIInChI=1S/C16H26N4O4S/c1-4-19-7-5-14(17-19)15(21)18-8-6-16(12-24-2)11-20(25(3,22)23)10-13(16)9-18/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyPSKZJUPBMQEDQS-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.27
Rot. Bonds5

About [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone

[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 171143659) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID171143659
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC3(COC)CN(S(C)(=O)=O)CC3C2)n1
InChIInChI=1S/C16H26N4O4S/c1-4-19-7-5-14(17-19)15(21)18-8-6-16(12-24-2)11-20(25(3,22)23)10-13(16)9-18/h5,7,13H,4,6,8-12H2,1-3H3
InChIKeyPSKZJUPBMQEDQS-UHFFFAOYSA-N
XLogP0.27
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone (CID 171143659) is [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCC3(COC)CN(S(C)(=O)=O)CC3C2)n1.
What is the InChIKey of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is PSKZJUPBMQEDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-4-19-7-5-14(17-19)15(21)18-8-6-16(12-24-2)11-20(25(3,22)23)10-13(16)9-18/h5,7,13H,4,6,8-12H2,1-3H3.
What are the key properties of [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone?
[7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 370.48 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7a-(methoxymethyl)-2-methylsulfonyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 171143659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).