(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H25N3O4 — CID 72872661

IUPAC(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25N3O4/c1-3-8-20-10-15-11-21(13-19(15,12-20)18(25)26)16(23)7-9-22-14(2)5-4-6-17(22)24/h3-6,15H,1,7-13H2,2H3,(H,25,26)/t15-,19-/m1/s1
InChIKeyBUBYPDYTHJPICD-DNVCBOLYSA-N
MW359.43 g/mol
LogP0.58
Rot. Bonds6

About (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72872661) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72872661
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H25N3O4/c1-3-8-20-10-15-11-21(13-19(15,12-20)18(25)26)16(23)7-9-22-14(2)5-4-6-17(22)24/h3-6,15H,1,7-13H2,2H3,(H,25,26)/t15-,19-/m1/s1
InChIKeyBUBYPDYTHJPICD-DNVCBOLYSA-N
XLogP0.58
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72872661) is (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(C(=O)CCn3c(C)cccc3=O)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BUBYPDYTHJPICD-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-3-8-20-10-15-11-21(13-19(15,12-20)18(25)26)16(23)7-9-22-14(2)5-4-6-17(22)24/h3-6,15H,1,7-13H2,2H3,(H,25,26)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.43 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72872661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).