[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone

C23H28N4O3 — CID 24817659

IUPAC[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H28N4O3/c28-23(20-5-1-2-8-24-20)27-9-3-4-19(16-27)26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-2,5-8,14,19H,3-4,9-13,15-17H2
InChIKeyXXQDDBMVRCIZKO-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.23
Rot. Bonds4

About [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone

[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 24817659) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID24817659
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1
InChIInChI=1S/C23H28N4O3/c28-23(20-5-1-2-8-24-20)27-9-3-4-19(16-27)26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-2,5-8,14,19H,3-4,9-13,15-17H2
InChIKeyXXQDDBMVRCIZKO-UHFFFAOYSA-N
XLogP2.23
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6'-(2-(1-(Pyridin-2-ylmethyl)piperidin-4-yl)ethyl)spiro[cyClopropane-1,5'-[1,3]dioxolo[4,5-f]isoindol]-7'(6'H)-one
CID 72707125
N-(3-(4-(piperonyl)piperazin-1-yl)propyl) isonicotinamide
CID 127027739
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 127041966
(E)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 5717398
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 9119439
N-(3-pyridinylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053
N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 11364984
[9-[[3-(2-Methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 11842667
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-(3,4-dimethoxyphenyl)pyridine-4-carboxamide
CID 71667379
N-(3-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 651992
N-Benzo[1,3]dioxol-5-ylmethyl-N-(cyclohexylcarbamoyl-pyridin-4-yl-methyl)-3-methoxy-propionamide
CID 655215
N-Benzo[1,3]dioxol-5-ylmethyl-nicotinamide
CID 655540

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 24817659) is [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1.
What is the InChIKey of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is XXQDDBMVRCIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c28-23(20-5-1-2-8-24-20)27-9-3-4-19(16-27)26-12-10-25(11-13-26)15-18-6-7-21-22(14-18)30-17-29-21/h1-2,5-8,14,19H,3-4,9-13,15-17H2.
What are the key properties of [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 408.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 24817659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).