3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one

C19H24N2O3 — CID 92560038

IUPAC3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3C[C@H]4C[C@@H](O)CN4C[C@@H]3C)c(=O)c2c1
InChIInChI=1S/C19H24N2O3/c1-12-3-4-18-17(5-12)19(23)14(11-24-18)8-20-9-15-6-16(22)10-21(15)7-13(20)2/h3-5,11,13,15-16,22H,6-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyDJUKZDXNQNBIMR-NUEKZKHPSA-N
MW328.41 g/mol
LogP1.74
Rot. Bonds2

About 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one

3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one (PubChem CID 92560038) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one
PubChem CID92560038
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(CN3C[C@H]4C[C@@H](O)CN4C[C@@H]3C)c(=O)c2c1
InChIInChI=1S/C19H24N2O3/c1-12-3-4-18-17(5-12)19(23)14(11-24-18)8-20-9-15-6-16(22)10-21(15)7-13(20)2/h3-5,11,13,15-16,22H,6-10H2,1-2H3/t13-,15+,16+/m0/s1
InChIKeyDJUKZDXNQNBIMR-NUEKZKHPSA-N
XLogP1.74
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one (CID 92560038) is 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one is Cc1ccc2occ(CN3C[C@H]4C[C@@H](O)CN4C[C@@H]3C)c(=O)c2c1.
What is the InChIKey of 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one?
The InChIKey is DJUKZDXNQNBIMR-NUEKZKHPSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-12-3-4-18-17(5-12)19(23)14(11-24-18)8-20-9-15-6-16(22)10-21(15)7-13(20)2/h3-5,11,13,15-16,22H,6-10H2,1-2H3/t13-,15+,16+/m0/s1.
What are the key properties of 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one?
3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one has a molecular weight of 328.41 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,7R,8aR)-7-hydroxy-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-6-methylchromen-4-one is sourced from PubChem (CID 92560038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).