1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane

C13H22N4O — CID 114268902

IUPAC1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)(C)C2)nn1
InChIInChI=1S/C13H22N4O/c1-13(2)10-17(8-4-7-14-13)9-11-5-6-12(18-3)16-15-11/h5-6,14H,4,7-10H2,1-3H3
InChIKeyOMQOGKYKCQMUJU-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.06
Rot. Bonds3

About 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane

1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane (PubChem CID 114268902) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane
PubChem CID114268902
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCNC(C)(C)C2)nn1
InChIInChI=1S/C13H22N4O/c1-13(2)10-17(8-4-7-14-13)9-11-5-6-12(18-3)16-15-11/h5-6,14H,4,7-10H2,1-3H3
InChIKeyOMQOGKYKCQMUJU-UHFFFAOYSA-N
XLogP1.06
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The IUPAC name of 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane (CID 114268902) is 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane is COc1ccc(CN2CCCNC(C)(C)C2)nn1.
What is the InChIKey of 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane?
The InChIKey is OMQOGKYKCQMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-13(2)10-17(8-4-7-14-13)9-11-5-6-12(18-3)16-15-11/h5-6,14H,4,7-10H2,1-3H3.
What are the key properties of 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane?
1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane has a molecular weight of 250.35 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methoxypyridazin-3-yl)methyl]-3,3-dimethyl-1,4-diazepane is sourced from PubChem (CID 114268902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).