(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

C18H22N4O2 — CID 146119713

IUPAC(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCn1ccnc1CN1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H22N4O2/c1-20-8-7-19-16(20)12-21-10-14-15(11-21)22(18(24)17(14)23)9-13-5-3-2-4-6-13/h2-8,14-15,17,23H,9-12H2,1H3/t14-,15+,17-/m0/s1
InChIKeyBQWKSZIZCUPKLT-UXLLHSPISA-N
MW326.40 g/mol
LogP0.62
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one

(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (PubChem CID 146119713) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
PubChem CID146119713
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
SMILESCn1ccnc1CN1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H22N4O2/c1-20-8-7-19-16(20)12-21-10-14-15(11-21)22(18(24)17(14)23)9-13-5-3-2-4-6-13/h2-8,14-15,17,23H,9-12H2,1H3/t14-,15+,17-/m0/s1
InChIKeyBQWKSZIZCUPKLT-UXLLHSPISA-N
XLogP0.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-(1-methylimidazol-4-yl)sulfonyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119754
(1S,5R)-6-benzyl-3-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70725089
(4aR,7aS)-6-[(2-hydroxyphenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775148
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
(1S,5R)-3-benzyl-6-[(1-methylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72923876
[(3aR,4S,6aS)-2-[(1-methylimidazol-2-yl)methyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171911149
(3S,4R)-1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 134699950
(4-benzylsulfonylpiperazin-1-yl)-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]methanone
CID 112838699
(3S,3aS,6aS)-1-benzyl-3-methoxy-5-[(4-methylsulfonylphenyl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119771
(2S,3S,4R,5R)-2-benzyl-5-(hydroxymethyl)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-3,4-diol
CID 155997546
(3S,3aS,6aS)-1-benzyl-N-(4-cyanophenyl)-3-hydroxy-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119749
(3S,3aS,6aS)-1-benzyl-3-hydroxy-N-(2-methoxyphenyl)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
CID 146119745

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one (CID 146119713) is (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is Cn1ccnc1CN1C[C@@H]2[C@H](O)C(=O)N(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
The InChIKey is BQWKSZIZCUPKLT-UXLLHSPISA-N. The full InChI is InChI=1S/C18H22N4O2/c1-20-8-7-19-16(20)12-21-10-14-15(11-21)22(18(24)17(14)23)9-13-5-3-2-4-6-13/h2-8,14-15,17,23H,9-12H2,1H3/t14-,15+,17-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one?
(3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one has a molecular weight of 326.40 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-3-hydroxy-5-[(1-methylimidazol-2-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one is sourced from PubChem (CID 146119713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).