4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

C31H37N3O3 — CID 138493154

IUPAC4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESN[C@]12CNC[C@H]1CN(CCOc1ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc1)C2
InChIInChI=1S/C31H37N3O3/c32-31-21-33-19-26(31)20-34(22-31)16-18-37-28-14-10-25(11-15-28)30(24-8-12-27(36)13-9-24)29(7-4-17-35)23-5-2-1-3-6-23/h1-3,5-6,8-15,26,33,35-36H,4,7,16-22,32H2/b30-29-/t26-,31-/m0/s1
InChIKeyDNZXKFZPIVOGQD-FBRXESBVSA-N
MW499.66 g/mol
LogP3.74
Rot. Bonds10

About 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol

4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (PubChem CID 138493154) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
PubChem CID138493154
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
SMILESN[C@]12CNC[C@H]1CN(CCOc1ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc1)C2
InChIInChI=1S/C31H37N3O3/c32-31-21-33-19-26(31)20-34(22-31)16-18-37-28-14-10-25(11-15-28)30(24-8-12-27(36)13-9-24)29(7-4-17-35)23-5-2-1-3-6-23/h1-3,5-6,8-15,26,33,35-36H,4,7,16-22,32H2/b30-29-/t26-,31-/m0/s1
InChIKeyDNZXKFZPIVOGQD-FBRXESBVSA-N
XLogP3.74
TPSA90.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol (CID 138493154) is 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is N[C@]12CNC[C@H]1CN(CCOc1ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc1)C2.
What is the InChIKey of 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
The InChIKey is DNZXKFZPIVOGQD-FBRXESBVSA-N. The full InChI is InChI=1S/C31H37N3O3/c32-31-21-33-19-26(31)20-34(22-31)16-18-37-28-14-10-25(11-15-28)30(24-8-12-27(36)13-9-24)29(7-4-17-35)23-5-2-1-3-6-23/h1-3,5-6,8-15,26,33,35-36H,4,7,16-22,32H2/b30-29-/t26-,31-/m0/s1.
What are the key properties of 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol?
4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol has a molecular weight of 499.66 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-[(3aS,6aS)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol is sourced from PubChem (CID 138493154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).