[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

C23H29N5O3 — CID 121118732

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(N2CCCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nn1
InChIInChI=1S/C23H29N5O3/c1-17-4-7-22(25-24-17)28-8-2-3-19(15-28)23(29)27-11-9-26(10-12-27)14-18-5-6-20-21(13-18)31-16-30-20/h4-7,13,19H,2-3,8-12,14-16H2,1H3
InChIKeyXDTSLNRFMGWHHD-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.07
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone (PubChem CID 121118732) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
PubChem CID121118732
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
SMILESCc1ccc(N2CCCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nn1
InChIInChI=1S/C23H29N5O3/c1-17-4-7-22(25-24-17)28-8-2-3-19(15-28)23(29)27-11-9-26(10-12-27)14-18-5-6-20-21(13-18)31-16-30-20/h4-7,13,19H,2-3,8-12,14-16H2,1H3
InChIKeyXDTSLNRFMGWHHD-UHFFFAOYSA-N
XLogP2.07
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410
[1-(6-methylpyridazin-3-yl)piperidin-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 121118686
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-4-methylpyrido[2,3-b]pyrazin-3-one
CID 50781610
(4-hydroxypiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118558
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3R)-1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 95073386
1-[1-(6-methylpyridazin-3-yl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 121118396
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 883912
(4-benzylpiperidin-1-yl)-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118392
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 163328033
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methylsulfonylazetidin-3-yl)methanone
CID 90513209
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 113005145

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone (CID 121118732) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone is Cc1ccc(N2CCCC(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)nn1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
The InChIKey is XDTSLNRFMGWHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17-4-7-22(25-24-17)28-8-2-3-19(15-28)23(29)27-11-9-26(10-12-27)14-18-5-6-20-21(13-18)31-16-30-20/h4-7,13,19H,2-3,8-12,14-16H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 121118732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).