(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H29N3O4 — CID 77084608

IUPAC(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCCN1C[C@H]2CN(C(=O)c3cc(CC)[nH]c(=O)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H29N3O4/c1-3-5-6-7-22-10-15-11-23(13-20(15,12-22)19(26)27)18(25)14-8-16(4-2)21-17(24)9-14/h8-9,15H,3-7,10-13H2,1-2H3,(H,21,24)(H,26,27)/t15-,20-/m0/s1
InChIKeyBGZVTZWRSHXRAP-YWZLYKJASA-N
MW375.47 g/mol
LogP1.59
Rot. Bonds7

About (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 77084608) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID77084608
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCCN1C[C@H]2CN(C(=O)c3cc(CC)[nH]c(=O)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H29N3O4/c1-3-5-6-7-22-10-15-11-23(13-20(15,12-22)19(26)27)18(25)14-8-16(4-2)21-17(24)9-14/h8-9,15H,3-7,10-13H2,1-2H3,(H,21,24)(H,26,27)/t15-,20-/m0/s1
InChIKeyBGZVTZWRSHXRAP-YWZLYKJASA-N
XLogP1.59
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 77084608) is (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCCCN1C[C@H]2CN(C(=O)c3cc(CC)[nH]c(=O)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BGZVTZWRSHXRAP-YWZLYKJASA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-5-6-7-22-10-15-11-23(13-20(15,12-22)19(26)27)18(25)14-8-16(4-2)21-17(24)9-14/h8-9,15H,3-7,10-13H2,1-2H3,(H,21,24)(H,26,27)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-ethyl-6-oxo-1H-pyridine-4-carbonyl)-2-pentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 77084608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).