(2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C15H22N6O3 — CID 157223526

About (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 157223526) has the molecular formula C15H22N6O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• PubChem CID: 157223526
• Molecular Formula: C15H22N6O3
• Molecular Weight: 334.38 g/mol
• Exact Mass: 334.18
• IUPAC Name: (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
• SMILES: CN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@H]1NCc2c1cnn2C
• InChI: InChI=1S/C15H22N6O3/c1-19-9-3-4-12(21(7-9)15(19)23)14(22)18-24-8-11-10-5-17-20(2)13(10)6-16-11/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,18,22)/t9-,11-,12+/m1/s1
• InChIKey: PHBZTOMDMZXDOR-JLLWLGSASA-N
• XLogP: -0.49
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.38
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The IUPAC name of (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 157223526) is (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

What is the SMILES notation for (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The canonical SMILES for (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is CN1C(=O)N2C[C@H]1CC[C@H]2C(=O)NOC[C@H]1NCc2c1cnn2C.

What is the InChIKey of (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

The InChIKey is PHBZTOMDMZXDOR-JLLWLGSASA-N. The full InChI is InChI=1S/C15H22N6O3/c1-19-9-3-4-12(21(7-9)15(19)23)14(22)18-24-8-11-10-5-17-20(2)13(10)6-16-11/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,18,22)/t9-,11-,12+/m1/s1.

What are the key properties of (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?

(2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 334.38 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-methyl-N-[[(4S)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-4-yl]methoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 157223526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).