(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane

C17H22N4 — CID 95825329

IUPAC(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane
SMILESCN1CCC[C@@H](Cc2ccc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C17H22N4/c1-21-10-3-4-14(8-11-21)12-16-6-7-17(20-19-16)15-5-2-9-18-13-15/h2,5-7,9,13-14H,3-4,8,10-12H2,1H3/t14-/m1/s1
InChIKeyIBRQJZNUSBNEMK-CQSZACIVSA-N
MW282.39 g/mol
LogP2.81
Rot. Bonds3

About (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane

(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane (PubChem CID 95825329) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane.

Molecular Properties

Compound Name(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane
PubChem CID95825329
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane
SMILESCN1CCC[C@@H](Cc2ccc(-c3cccnc3)nn2)CC1
InChIInChI=1S/C17H22N4/c1-21-10-3-4-14(8-11-21)12-16-6-7-17(20-19-16)15-5-2-9-18-13-15/h2,5-7,9,13-14H,3-4,8,10-12H2,1H3/t14-/m1/s1
InChIKeyIBRQJZNUSBNEMK-CQSZACIVSA-N
XLogP2.81
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(6-pyrimidin-5-ylpyridazin-3-yl)methyl]piperidin-1-yl]ethanone
CID 95825591
3-[(1-methylpiperidin-3-yl)methyl]pyridazine
CID 117106273
[1-(6-pyridin-3-ylpyridazin-3-yl)piperidin-3-yl]methanamine
CID 116972450
1-[3-[(6-pyridin-3-ylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110257442
3-[(1-methylpiperidin-4-yl)methyl]-6-pyrrolidin-1-ylpyridazine
CID 95846220
4-benzyl-1-methylazepane
CID 123177845
2-[1-(6-pyridin-3-ylpyridazin-3-yl)pyrrolidin-2-yl]ethanamine
CID 116973081
(1-methylpiperidin-4-yl)methyl 2-(3-amino-6-pyridin-3-yl-2-pyridinyl)acetate
CID 160559675
3-phenyl-6-pyridin-3-ylpyridazine
CID 12712239
4-(cyclopentylmethyl)-2-pyridin-3-yl-1,3-thiazole
CID 67547913
3-methyl-6-pyridin-3-ylpyridazine
CID 89161646
(4S)-4-[(2-chloro-4-pyridinyl)methyl]-1-methylazepane
CID 95804791

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane?
The IUPAC name of (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane (CID 95825329) is (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane.
What is the SMILES notation for (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane?
The canonical SMILES for (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane is CN1CCC[C@@H](Cc2ccc(-c3cccnc3)nn2)CC1.
What is the InChIKey of (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane?
The InChIKey is IBRQJZNUSBNEMK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4/c1-21-10-3-4-14(8-11-21)12-16-6-7-17(20-19-16)15-5-2-9-18-13-15/h2,5-7,9,13-14H,3-4,8,10-12H2,1H3/t14-/m1/s1.
What are the key properties of (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane?
(4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane has a molecular weight of 282.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-4-[(6-pyridin-3-ylpyridazin-3-yl)methyl]azepane is sourced from PubChem (CID 95825329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).