N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

C25H32N4O3 — CID 25287935

IUPACN-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1CCCN(C2CCN(Cc3ccccn3)CC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N4O3/c30-25(20-6-7-23-24(14-20)32-18-31-23)27-15-19-4-3-11-29(16-19)22-8-12-28(13-9-22)17-21-5-1-2-10-26-21/h1-2,5-7,10,14,19,22H,3-4,8-9,11-13,15-18H2,(H,27,30)/t19-/m1/s1
InChIKeyJOBFKXSJSIURPS-LJQANCHMSA-N
MW436.56 g/mol
LogP2.92
Rot. Bonds6

About N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25287935) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID25287935
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1CCCN(C2CCN(Cc3ccccn3)CC2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H32N4O3/c30-25(20-6-7-23-24(14-20)32-18-31-23)27-15-19-4-3-11-29(16-19)22-8-12-28(13-9-22)17-21-5-1-2-10-26-21/h1-2,5-7,10,14,19,22H,3-4,8-9,11-13,15-18H2,(H,27,30)/t19-/m1/s1
InChIKeyJOBFKXSJSIURPS-LJQANCHMSA-N
XLogP2.92
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896080
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91812988
4-methoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895998
N-[[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45232644
4-cyano-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896060
N-[[1-[[4-(2-oxoimidazolidin-1-yl)phenyl]methyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45222250
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(pyridin-2-ylmethyl)piperidin-3-yl]piperazine
CID 45228033
3,4,5-trimethoxy-N-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16896001
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(pyridin-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109047453
N-[[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 98065279
N-[[1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 72895304
N-[[1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 45191184

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 25287935) is N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@H]1CCCN(C2CCN(Cc3ccccn3)CC2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JOBFKXSJSIURPS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O3/c30-25(20-6-7-23-24(14-20)32-18-31-23)27-15-19-4-3-11-29(16-19)22-8-12-28(13-9-22)17-21-5-1-2-10-26-21/h1-2,5-7,10,14,19,22H,3-4,8-9,11-13,15-18H2,(H,27,30)/t19-/m1/s1.
What are the key properties of N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]piperidin-3-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25287935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).