1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one

C24H27N3O4 — CID 169410646

IUPAC1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1C[C@@H]2CN(Cc3cc4ccccc4o3)C[C@]2(CO)C1
InChIInChI=1S/C24H27N3O4/c28-17-24-15-25(14-20-11-18-5-1-2-6-21(18)31-20)12-19(24)13-27(16-24)23(30)8-10-26-9-4-3-7-22(26)29/h1-7,9,11,19,28H,8,10,12-17H2/t19-,24+/m0/s1
InChIKeySPRJZHNIWDOGOS-YADARESESA-N
MW421.50 g/mol
LogP1.94
Rot. Bonds6

About 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one

1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 169410646) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
PubChem CID169410646
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1C[C@@H]2CN(Cc3cc4ccccc4o3)C[C@]2(CO)C1
InChIInChI=1S/C24H27N3O4/c28-17-24-15-25(14-20-11-18-5-1-2-6-21(18)31-20)12-19(24)13-27(16-24)23(30)8-10-26-9-4-3-7-22(26)29/h1-7,9,11,19,28H,8,10,12-17H2/t19-,24+/m0/s1
InChIKeySPRJZHNIWDOGOS-YADARESESA-N
XLogP1.94
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one (CID 169410646) is 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one is O=C(CCn1ccccc1=O)N1C[C@@H]2CN(Cc3cc4ccccc4o3)C[C@]2(CO)C1.
What is the InChIKey of 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is SPRJZHNIWDOGOS-YADARESESA-N. The full InChI is InChI=1S/C24H27N3O4/c28-17-24-15-25(14-20-11-18-5-1-2-6-21(18)31-20)12-19(24)13-27(16-24)23(30)8-10-26-9-4-3-7-22(26)29/h1-7,9,11,19,28H,8,10,12-17H2/t19-,24+/m0/s1.
What are the key properties of 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 421.50 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aS,6aS)-2-(1-benzofuran-2-ylmethyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 169410646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).