(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

C7H11N3O2 — CID 129495641

IUPAC(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESNN1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C7H11N3O2/c8-10-2-1-4-5(3-10)7(12)9-6(4)11/h4-5H,1-3,8H2,(H,9,11,12)/t4-,5+/m1/s1
InChIKeyCYMJZAKOWLWKRX-UHNVWZDZSA-N
MW169.18 g/mol
LogP-1.55
Rot. Bonds

About (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione

(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (PubChem CID 129495641) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
PubChem CID129495641
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
SMILESNN1CC[C@H]2C(=O)NC(=O)[C@H]2C1
InChIInChI=1S/C7H11N3O2/c8-10-2-1-4-5(3-10)7(12)9-6(4)11/h4-5H,1-3,8H2,(H,9,11,12)/t4-,5+/m1/s1
InChIKeyCYMJZAKOWLWKRX-UHNVWZDZSA-N
XLogP-1.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione with MolForge

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Related Compounds

5-[(2S)-2-aminopropanoyl]-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 155905722
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]propanoic acid
CID 129498259
5-(2-azidoethyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 121204508
(3aS,7aR)-5-(3-chloropropanoyl)-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione
CID 129496124
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961
(2R)-2-[(3aS,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497922
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497923
(2R)-2-[(3aR,7aS)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497920
(3aS,4aR,7aS,8aR)-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 102422386
(3aR,6aR)-5-amino-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129497775
(3aR,6aR)-5-(2-hydroxyethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129495804
(2R)-2-[(3aR,6aR)-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]propanoic acid
CID 129321650

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The IUPAC name of (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione (CID 129495641) is (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione.
What is the SMILES notation for (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The canonical SMILES for (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is NN1CC[C@H]2C(=O)NC(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
The InChIKey is CYMJZAKOWLWKRX-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11N3O2/c8-10-2-1-4-5(3-10)7(12)9-6(4)11/h4-5H,1-3,8H2,(H,9,11,12)/t4-,5+/m1/s1.
What are the key properties of (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione?
(3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione has a molecular weight of 169.18 g/mol, XLogP of -1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-amino-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-1,3-dione is sourced from PubChem (CID 129495641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).