3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine

C20H27N5 — CID 95847107

IUPAC3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine
SMILESc1cc(CN2CCC[C@@H](Cc3ccc(N4CCCC4)nn3)C2)ccn1
InChIInChI=1S/C20H27N5/c1-2-13-25(12-1)20-6-5-19(22-23-20)14-18-4-3-11-24(16-18)15-17-7-9-21-10-8-17/h5-10,18H,1-4,11-16H2/t18-/m0/s1
InChIKeyKJXFSHCDGBJWSF-SFHVURJKSA-N
MW337.47 g/mol
LogP2.93
Rot. Bonds5

About 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine

3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine (PubChem CID 95847107) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine
PubChem CID95847107
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine
SMILESc1cc(CN2CCC[C@@H](Cc3ccc(N4CCCC4)nn3)C2)ccn1
InChIInChI=1S/C20H27N5/c1-2-13-25(12-1)20-6-5-19(22-23-20)14-18-4-3-11-24(16-18)15-17-7-9-21-10-8-17/h5-10,18H,1-4,11-16H2/t18-/m0/s1
InChIKeyKJXFSHCDGBJWSF-SFHVURJKSA-N
XLogP2.93
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-[[(3S)-3-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95847144
3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-6-pyrrolidin-1-ylpyridazine
CID 110271613
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
2-amino-1-[3-[(6-pyrrolidin-1-ylpyridazin-3-yl)methyl]piperidin-1-yl]ethanone
CID 110271601
4-[6-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyridazin-3-yl]morpholine
CID 95847079
3-[(1-methylpiperidin-4-yl)methyl]-6-pyrrolidin-1-ylpyridazine
CID 95846220
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]cyclopropanamine
CID 62582223
N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]ethanamine
CID 54794504
1-[4-[6-[[(3S)-1-acetylpiperidin-3-yl]methyl]pyridazin-3-yl]piperazin-1-yl]ethanone
CID 95846960
4-[(3-fluoropiperidin-1-yl)methyl]pyridine
CID 171701781
4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyridine
CID 110258581
4-[(3-methylpiperidin-1-yl)methyl]pyridine
CID 121401070

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine?
The IUPAC name of 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine (CID 95847107) is 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine.
What is the SMILES notation for 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine?
The canonical SMILES for 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine is c1cc(CN2CCC[C@@H](Cc3ccc(N4CCCC4)nn3)C2)ccn1.
What is the InChIKey of 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine?
The InChIKey is KJXFSHCDGBJWSF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27N5/c1-2-13-25(12-1)20-6-5-19(22-23-20)14-18-4-3-11-24(16-18)15-17-7-9-21-10-8-17/h5-10,18H,1-4,11-16H2/t18-/m0/s1.
What are the key properties of 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine?
3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine has a molecular weight of 337.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-6-pyrrolidin-1-ylpyridazine is sourced from PubChem (CID 95847107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).