2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde

C20H25N5O3 — CID 154993990

IUPAC2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde
SMILESCNCC1C=C(N2CCOc3cc(C(=O)N4CCCC4)cnc32)C=CN1C=O
InChIInChI=1S/C20H25N5O3/c1-21-13-17-11-16(4-7-24(17)14-26)25-8-9-28-18-10-15(12-22-19(18)25)20(27)23-5-2-3-6-23/h4,7,10-12,14,17,21H,2-3,5-6,8-9,13H2,1H3
InChIKeyBGZOSVFWMQEUFM-UHFFFAOYSA-N
MW383.45 g/mol
LogP0.97
Rot. Bonds5

About 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde

2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde (PubChem CID 154993990) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde.

Molecular Properties

Compound Name2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde
PubChem CID154993990
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde
SMILESCNCC1C=C(N2CCOc3cc(C(=O)N4CCCC4)cnc32)C=CN1C=O
InChIInChI=1S/C20H25N5O3/c1-21-13-17-11-16(4-7-24(17)14-26)25-8-9-28-18-10-15(12-22-19(18)25)20(27)23-5-2-3-6-23/h4,7,10-12,14,17,21H,2-3,5-6,8-9,13H2,1H3
InChIKeyBGZOSVFWMQEUFM-UHFFFAOYSA-N
XLogP0.97
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde?
The IUPAC name of 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde (CID 154993990) is 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde.
What is the SMILES notation for 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde?
The canonical SMILES for 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde is CNCC1C=C(N2CCOc3cc(C(=O)N4CCCC4)cnc32)C=CN1C=O.
What is the InChIKey of 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde?
The InChIKey is BGZOSVFWMQEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-21-13-17-11-16(4-7-24(17)14-26)25-8-9-28-18-10-15(12-22-19(18)25)20(27)23-5-2-3-6-23/h4,7,10-12,14,17,21H,2-3,5-6,8-9,13H2,1H3.
What are the key properties of 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde?
2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde has a molecular weight of 383.45 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-4-[7-(pyrrolidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 154993990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).