(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C20H28N2O3 — CID 72845144

IUPAC(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-21-12-11-17-13-22(15-20(17,14-21)19(24)25)18(23)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyXKYQTYKWZLCFHS-PXNSSMCTSA-N
MW344.45 g/mol
LogP2.26
Rot. Bonds6

About (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72845144) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72845144
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H28N2O3/c1-21-12-11-17-13-22(15-20(17,14-21)19(24)25)18(23)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyXKYQTYKWZLCFHS-PXNSSMCTSA-N
XLogP2.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72845144) is (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)CCCCc3ccccc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is XKYQTYKWZLCFHS-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-21-12-11-17-13-22(15-20(17,14-21)19(24)25)18(23)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,24,25)/t17-,20-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 344.45 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(5-phenylpentanoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72845144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).