1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid

C18H26N4O6 — CID 159381920

IUPAC1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1NCCCN1CCCNCC1CCc2cccnc2O1
InChIInChI=1S/C16H24N4O2.C2H2O4/c21-16-19-9-3-11-20(16)10-2-7-17-12-14-6-5-13-4-1-8-18-15(13)22-14;3-1(4)2(5)6/h1,4,8,14,17H,2-3,5-7,9-12H2,(H,19,21);(H,3,4)(H,5,6)
InChIKeyLLACWGUJRPMDMA-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.33
Rot. Bonds6

About 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid

1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid (PubChem CID 159381920) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid
PubChem CID159381920
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid
SMILESO=C(O)C(=O)O.O=C1NCCCN1CCCNCC1CCc2cccnc2O1
InChIInChI=1S/C16H24N4O2.C2H2O4/c21-16-19-9-3-11-20(16)10-2-7-17-12-14-6-5-13-4-1-8-18-15(13)22-14;3-1(4)2(5)6/h1,4,8,14,17H,2-3,5-7,9-12H2,(H,19,21);(H,3,4)(H,5,6)
InChIKeyLLACWGUJRPMDMA-UHFFFAOYSA-N
XLogP0.33
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid?
The IUPAC name of 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid (CID 159381920) is 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid is O=C(O)C(=O)O.O=C1NCCCN1CCCNCC1CCc2cccnc2O1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid?
The InChIKey is LLACWGUJRPMDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2H2O4/c21-16-19-9-3-11-20(16)10-2-7-17-12-14-6-5-13-4-1-8-18-15(13)22-14;3-1(4)2(5)6/h1,4,8,14,17H,2-3,5-7,9-12H2,(H,19,21);(H,3,4)(H,5,6).
What are the key properties of 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid?
1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid has a molecular weight of 394.43 g/mol, XLogP of 0.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-ylmethylamino)propyl]-1,3-diazinan-2-one;oxalic acid is sourced from PubChem (CID 159381920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).