(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H21N3O5 — CID 56890661

IUPAC(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cn1ccccc1=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O5/c22-14-3-1-2-6-19(14)9-15(23)20-8-13-16(24)21(7-12-4-5-12)11-18(13,10-20)17(25)26/h1-3,6,12-13H,4-5,7-11H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyYLMOCGNSUSXENC-UGSOOPFHSA-N
MW359.38 g/mol
LogP-0.37
Rot. Bonds5

About (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56890661) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56890661
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(Cn1ccccc1=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O5/c22-14-3-1-2-6-19(14)9-15(23)20-8-13-16(24)21(7-12-4-5-12)11-18(13,10-20)17(25)26/h1-3,6,12-13H,4-5,7-11H2,(H,25,26)/t13-,18-/m0/s1
InChIKeyYLMOCGNSUSXENC-UGSOOPFHSA-N
XLogP-0.37
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56890661) is (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(Cn1ccccc1=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YLMOCGNSUSXENC-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-14-3-1-2-6-19(14)9-15(23)20-8-13-16(24)21(7-12-4-5-12)11-18(13,10-20)17(25)26/h1-3,6,12-13H,4-5,7-11H2,(H,25,26)/t13-,18-/m0/s1.
What are the key properties of (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(cyclopropylmethyl)-6-oxo-2-[2-(2-oxo-1-pyridinyl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56890661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).