2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C22H27N5O — CID 163344125

IUPAC2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCCc1cc(OCC2CCN(c3nc4c(cc3C#N)CCC4)CC2)nnc1C
InChIInChI=1S/C22H27N5O/c1-3-17-12-21(26-25-15(17)2)28-14-16-7-9-27(10-8-16)22-19(13-23)11-18-5-4-6-20(18)24-22/h11-12,16H,3-10,14H2,1-2H3
InChIKeyDKLWLCLJEOLWAX-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.40
Rot. Bonds5

About 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 163344125) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID163344125
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCCc1cc(OCC2CCN(c3nc4c(cc3C#N)CCC4)CC2)nnc1C
InChIInChI=1S/C22H27N5O/c1-3-17-12-21(26-25-15(17)2)28-14-16-7-9-27(10-8-16)22-19(13-23)11-18-5-4-6-20(18)24-22/h11-12,16H,3-10,14H2,1-2H3
InChIKeyDKLWLCLJEOLWAX-UHFFFAOYSA-N
XLogP3.40
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 163344125) is 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is CCc1cc(OCC2CCN(c3nc4c(cc3C#N)CCC4)CC2)nnc1C.
What is the InChIKey of 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is DKLWLCLJEOLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-17-12-21(26-25-15(17)2)28-14-16-7-9-27(10-8-16)22-19(13-23)11-18-5-4-6-20(18)24-22/h11-12,16H,3-10,14H2,1-2H3.
What are the key properties of 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethyl-6-methylpyridazin-3-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 163344125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).