6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

C18H28N6 — CID 97075061

IUPAC6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCC[C@H](CN4CCCCCC4)C3)nn12
InChIInChI=1S/C18H28N6/c1-15-19-20-17-8-9-18(21-24(15)17)23-12-6-7-16(14-23)13-22-10-4-2-3-5-11-22/h8-9,16H,2-7,10-14H2,1H3/t16-/m1/s1
InChIKeyQMMPSIRONHOLEU-MRXNPFEDSA-N
MW328.46 g/mol
LogP2.53
Rot. Bonds3

About 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine

6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 97075061) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID97075061
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1nnc2ccc(N3CCC[C@H](CN4CCCCCC4)C3)nn12
InChIInChI=1S/C18H28N6/c1-15-19-20-17-8-9-18(21-24(15)17)23-12-6-7-16(14-23)13-22-10-4-2-3-5-11-22/h8-9,16H,2-7,10-14H2,1H3/t16-/m1/s1
InChIKeyQMMPSIRONHOLEU-MRXNPFEDSA-N
XLogP2.53
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-[3-(azepan-1-ylmethyl)piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 71933519
3-methyl-6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 869579
N-methyl-N-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methyl]methanesulfonamide
CID 136542425
N-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(2-pyrrolidin-1-ylethyl)azetidin-3-amine
CID 126921226
3-methyl-6-[4-(oxan-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 56778614
(3R)-N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 39310132
N-cyclooctyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653402
6-(4-but-3-ynylpiperazin-1-yl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 133407069
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]methanol
CID 47060288
3-phenyl-6-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133293780
5-(methylsulfanylmethyl)-2-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 96582044
N-(3-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-3-carboxamide
CID 42653282

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 97075061) is 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1nnc2ccc(N3CCC[C@H](CN4CCCCCC4)C3)nn12.
What is the InChIKey of 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QMMPSIRONHOLEU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N6/c1-15-19-20-17-8-9-18(21-24(15)17)23-12-6-7-16(14-23)13-22-10-4-2-3-5-11-22/h8-9,16H,2-7,10-14H2,1H3/t16-/m1/s1.
What are the key properties of 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 328.46 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(azepan-1-ylmethyl)piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 97075061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).