2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline

C17H25N3O2S — CID 129461289

IUPAC2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H25N3O2S/c1-14-11-18-9-4-7-17(18)13-20(14)23(21,22)19-10-8-15-5-2-3-6-16(15)12-19/h2-3,5-6,14,17H,4,7-13H2,1H3/t14-,17+/m1/s1
InChIKeySKVOZLCGKLDNJF-PBHICJAKSA-N
MW335.47 g/mol
LogP1.46
Rot. Bonds2

About 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline

2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 129461289) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline
PubChem CID129461289
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H25N3O2S/c1-14-11-18-9-4-7-17(18)13-20(14)23(21,22)19-10-8-15-5-2-3-6-16(15)12-19/h2-3,5-6,14,17H,4,7-13H2,1H3/t14-,17+/m1/s1
InChIKeySKVOZLCGKLDNJF-PBHICJAKSA-N
XLogP1.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline (CID 129461289) is 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline is C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SKVOZLCGKLDNJF-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-14-11-18-9-4-7-17(18)13-20(14)23(21,22)19-10-8-15-5-2-3-6-16(15)12-19/h2-3,5-6,14,17H,4,7-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline?
2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 335.47 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 129461289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).