(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one

C28H32N2O5 — CID 118174494

IUPAC(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2CCN3CC(c4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-16-9-19-10-18(3-4-23(19)28(33)35-16)20-11-21-13-29(7-8-30(21)12-20)14-26(31)22-5-6-24-25(17(22)2)15-34-27(24)32/h3-6,10,16,20-21,26,31H,7-9,11-15H2,1-2H3/t16-,20?,21+,26+/m1/s1
InChIKeyCZEDAOWAPZKNGB-ALJUOJOWSA-N
MW476.57 g/mol
LogP2.97
Rot. Bonds4

About (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one

(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 118174494) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID118174494
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one
SMILESCc1c([C@@H](O)CN2CCN3CC(c4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3C2)ccc2c1COC2=O
InChIInChI=1S/C28H32N2O5/c1-16-9-19-10-18(3-4-23(19)28(33)35-16)20-11-21-13-29(7-8-30(21)12-20)14-26(31)22-5-6-24-25(17(22)2)15-34-27(24)32/h3-6,10,16,20-21,26,31H,7-9,11-15H2,1-2H3/t16-,20?,21+,26+/m1/s1
InChIKeyCZEDAOWAPZKNGB-ALJUOJOWSA-N
XLogP2.97
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one (CID 118174494) is (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one is Cc1c([C@@H](O)CN2CCN3CC(c4ccc5c(c4)C[C@@H](C)OC5=O)C[C@H]3C2)ccc2c1COC2=O.
What is the InChIKey of (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is CZEDAOWAPZKNGB-ALJUOJOWSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-16-9-19-10-18(3-4-23(19)28(33)35-16)20-11-21-13-29(7-8-30(21)12-20)14-26(31)22-5-6-24-25(17(22)2)15-34-27(24)32/h3-6,10,16,20-21,26,31H,7-9,11-15H2,1-2H3/t16-,20?,21+,26+/m1/s1.
What are the key properties of (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one?
(3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 476.57 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(8aS)-2-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 118174494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).