1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane

C12H19N3O2 — CID 10847488

IUPAC1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane
SMILESCOc1cc(N2CCCNCC2)cnc1OC
InChIInChI=1S/C12H19N3O2/c1-16-11-8-10(9-14-12(11)17-2)15-6-3-4-13-5-7-15/h8-9,13H,3-7H2,1-2H3
InChIKeyLUAQATCGUQIPIE-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.90
Rot. Bonds3

About 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane

1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane (PubChem CID 10847488) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane
PubChem CID10847488
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane
SMILESCOc1cc(N2CCCNCC2)cnc1OC
InChIInChI=1S/C12H19N3O2/c1-16-11-8-10(9-14-12(11)17-2)15-6-3-4-13-5-7-15/h8-9,13H,3-7H2,1-2H3
InChIKeyLUAQATCGUQIPIE-UHFFFAOYSA-N
XLogP0.90
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane (CID 10847488) is 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane is COc1cc(N2CCCNCC2)cnc1OC.
What is the InChIKey of 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane?
The InChIKey is LUAQATCGUQIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-16-11-8-10(9-14-12(11)17-2)15-6-3-4-13-5-7-15/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane?
1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane has a molecular weight of 237.30 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethoxy-3-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 10847488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).