3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid

C18H26N6O7 — CID 155938692

About 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid

3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid (PubChem CID 155938692) has the molecular formula C18H26N6O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid.

Molecular Properties

• Compound Name: 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid
• PubChem CID: 155938692
• Molecular Formula: C18H26N6O7
• Molecular Weight: 438.44 g/mol
• Exact Mass: 438.19
• IUPAC Name: 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid
• SMILES: CN(C)C[C@@H]1OCCN(C(=O)c2ncc[nH]c2=O)[C@H]1c1cnn(C)c1.O=CO.O=CO
• InChI: InChI=1S/C16H22N6O3.2CH2O2/c1-20(2)10-12-14(11-8-19-21(3)9-11)22(6-7-25-12)16(24)13-15(23)18-5-4-17-13;2*2-1-3/h4-5,8-9,12,14H,6-7,10H2,1-3H3,(H,18,23);2*1H,(H,2,3)/t12-,14-;;/m0../s1
• InChIKey: HUFYHWPTGICJRM-FORAGAHYSA-N
• XLogP: -0.95
• TPSA: 170.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.44
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid?

The IUPAC name of 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid (CID 155938692) is 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid.

What is the SMILES notation for 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid?

The canonical SMILES for 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid is CN(C)C[C@@H]1OCCN(C(=O)c2ncc[nH]c2=O)[C@H]1c1cnn(C)c1.O=CO.O=CO.

What is the InChIKey of 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid?

The InChIKey is HUFYHWPTGICJRM-FORAGAHYSA-N. The full InChI is InChI=1S/C16H22N6O3.2CH2O2/c1-20(2)10-12-14(11-8-19-21(3)9-11)22(6-7-25-12)16(24)13-15(23)18-5-4-17-13;2*2-1-3/h4-5,8-9,12,14H,6-7,10H2,1-3H3,(H,18,23);2*1H,(H,2,3)/t12-,14-;;/m0../s1.

What are the key properties of 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid?

3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid has a molecular weight of 438.44 g/mol, XLogP of -0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid is sourced from PubChem (CID 155938692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).