(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C14H17N3O3 — CID 146406703

IUPAC(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1NC(=O)N2C[C@H](NOCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C14H17N3O3/c18-13-12-7-6-11(8-17(12)14(19)15-13)16-20-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2,(H,15,18,19)/t11-,12+/m1/s1
InChIKeyWNCBJRYQZSACSL-NEPJUHHUSA-N
MW275.31 g/mol
LogP0.79
Rot. Bonds4

About (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 146406703) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID146406703
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESO=C1NC(=O)N2C[C@H](NOCc3ccccc3)CC[C@@H]12
InChIInChI=1S/C14H17N3O3/c18-13-12-7-6-11(8-17(12)14(19)15-13)16-20-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2,(H,15,18,19)/t11-,12+/m1/s1
InChIKeyWNCBJRYQZSACSL-NEPJUHHUSA-N
XLogP0.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 146406703) is (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is O=C1NC(=O)N2C[C@H](NOCc3ccccc3)CC[C@@H]12.
What is the InChIKey of (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is WNCBJRYQZSACSL-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-13-12-7-6-11(8-17(12)14(19)15-13)16-20-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9H2,(H,15,18,19)/t11-,12+/m1/s1.
What are the key properties of (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
(6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 275.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-(phenylmethoxyamino)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 146406703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).