1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione

C21H30N4O2 — CID 25129301

IUPAC1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione
SMILESO=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cccnc2N1
InChIInChI=1S/C21H30N4O2/c26-19-15-20(27)25(18-9-6-12-22-21(18)23-19)17-10-13-24(14-11-17)16-7-4-2-1-3-5-8-16/h6,9,12,16-17H,1-5,7-8,10-11,13-15H2,(H,22,23,26)
InChIKeyNMGLMXRNNQARRH-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.33
Rot. Bonds2

About 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione

1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione (PubChem CID 25129301) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione.

Molecular Properties

Compound Name1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione
PubChem CID25129301
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione
SMILESO=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cccnc2N1
InChIInChI=1S/C21H30N4O2/c26-19-15-20(27)25(18-9-6-12-22-21(18)23-19)17-10-13-24(14-11-17)16-7-4-2-1-3-5-8-16/h6,9,12,16-17H,1-5,7-8,10-11,13-15H2,(H,22,23,26)
InChIKeyNMGLMXRNNQARRH-UHFFFAOYSA-N
XLogP3.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The IUPAC name of 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione (CID 25129301) is 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione.
What is the SMILES notation for 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The canonical SMILES for 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione is O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cccnc2N1.
What is the InChIKey of 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
The InChIKey is NMGLMXRNNQARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c26-19-15-20(27)25(18-9-6-12-22-21(18)23-19)17-10-13-24(14-11-17)16-7-4-2-1-3-5-8-16/h6,9,12,16-17H,1-5,7-8,10-11,13-15H2,(H,22,23,26).
What are the key properties of 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione?
1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione has a molecular weight of 370.50 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclooctylpiperidin-4-yl)-5H-pyrido[2,3-b][1,4]diazepine-2,4-dione is sourced from PubChem (CID 25129301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).