1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione

C15H20N4O4 — CID 69256990

IUPAC1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCCNC[C@H]2COc3cccnc3O2)C(=O)N1
InChIInChI=1S/C15H20N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3,6,11,16H,2,4-5,7-10H2,(H,18,20,21)/t11-/m0/s1
InChIKeyRVRYUUSBMBDQOH-NSHDSACASA-N
MW320.35 g/mol
LogP0.14
Rot. Bonds6

About 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione

1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione (PubChem CID 69256990) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione
PubChem CID69256990
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(CCCNC[C@H]2COc3cccnc3O2)C(=O)N1
InChIInChI=1S/C15H20N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3,6,11,16H,2,4-5,7-10H2,(H,18,20,21)/t11-/m0/s1
InChIKeyRVRYUUSBMBDQOH-NSHDSACASA-N
XLogP0.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione (CID 69256990) is 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione is O=C1CCN(CCCNC[C@H]2COc3cccnc3O2)C(=O)N1.
What is the InChIKey of 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione?
The InChIKey is RVRYUUSBMBDQOH-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N4O4/c20-13-4-8-19(15(21)18-13)7-2-5-16-9-11-10-22-12-3-1-6-17-14(12)23-11/h1,3,6,11,16H,2,4-5,7-10H2,(H,18,20,21)/t11-/m0/s1.
What are the key properties of 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione?
1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione has a molecular weight of 320.35 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 69256990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).