(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C16H21BrN2O — CID 171524899

IUPAC(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN([C@@H]3CCc4cc(Br)ccc43)CCN2C1
InChIInChI=1S/C16H21BrN2O/c17-12-2-3-15-11(7-12)1-4-16(15)19-6-5-18-10-14(20)8-13(18)9-19/h2-3,7,13-14,16,20H,1,4-6,8-10H2/t13-,14+,16+/m0/s1
InChIKeyVINRTCIVPRQJNH-SQWLQELKSA-N
MW337.26 g/mol
LogP2.19
Rot. Bonds1

About (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 171524899) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID171524899
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESO[C@@H]1C[C@H]2CN([C@@H]3CCc4cc(Br)ccc43)CCN2C1
InChIInChI=1S/C16H21BrN2O/c17-12-2-3-15-11(7-12)1-4-16(15)19-6-5-18-10-14(20)8-13(18)9-19/h2-3,7,13-14,16,20H,1,4-6,8-10H2/t13-,14+,16+/m0/s1
InChIKeyVINRTCIVPRQJNH-SQWLQELKSA-N
XLogP2.19
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 171524899) is (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is O[C@@H]1C[C@H]2CN([C@@H]3CCc4cc(Br)ccc43)CCN2C1.
What is the InChIKey of (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is VINRTCIVPRQJNH-SQWLQELKSA-N. The full InChI is InChI=1S/C16H21BrN2O/c17-12-2-3-15-11(7-12)1-4-16(15)19-6-5-18-10-14(20)8-13(18)9-19/h2-3,7,13-14,16,20H,1,4-6,8-10H2/t13-,14+,16+/m0/s1.
What are the key properties of (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 337.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 171524899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).