N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

C26H28N4O3 — CID 11364984

IUPACN-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)n2)CCN1
InChIInChI=1S/C26H28N4O3/c1-18-15-30(11-10-27-18)16-22-6-3-7-23(29-22)20-5-2-4-19(12-20)14-28-26(31)21-8-9-24-25(13-21)33-17-32-24/h2-9,12-13,18,27H,10-11,14-17H2,1H3,(H,28,31)/t18-/m0/s1
InChIKeyKGIOAIQTLWUAAN-SFHVURJKSA-N
MW444.54 g/mol
LogP3.20
Rot. Bonds6

About N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 11364984) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID11364984
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)n2)CCN1
InChIInChI=1S/C26H28N4O3/c1-18-15-30(11-10-27-18)16-22-6-3-7-23(29-22)20-5-2-4-19(12-20)14-28-26(31)21-8-9-24-25(13-21)33-17-32-24/h2-9,12-13,18,27H,10-11,14-17H2,1H3,(H,28,31)/t18-/m0/s1
InChIKeyKGIOAIQTLWUAAN-SFHVURJKSA-N
XLogP3.20
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

3,4-dimethoxy-N-[(2-methylquinolin-4-yl)methyl]benzamide
CID 1504527
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
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
N-[(1,2-dimethylindol-5-yl)methyl]-3,4-dimethoxybenzamide
CID 3267796
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-benzylpyrimidin-2-amine
CID 44588032
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3-methoxybenzyl)pyrimidin-2-amine
CID 44588033
4-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-4-yl]-6-(3,4-dimethoxybenzyl)pyrimidin-2-amine
CID 44588098
N-(pyridin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654053
N-[(2-methylquinolin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 1504333
2-(1,3-benzodioxol-5-yl)-N-[3-(morpholin-4-yl)propyl]quinoline-4-carboxamide
CID 2930838
3,4-dimethoxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]benzamide
CID 5103349

Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 11364984) is N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)n2)CCN1.
What is the InChIKey of N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KGIOAIQTLWUAAN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-15-30(11-10-27-18)16-22-6-3-7-23(29-22)20-5-2-4-19(12-20)14-28-26(31)21-8-9-24-25(13-21)33-17-32-24/h2-9,12-13,18,27H,10-11,14-17H2,1H3,(H,28,31)/t18-/m0/s1.
What are the key properties of N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[6-[[(3S)-3-methylpiperazin-1-yl]methyl]-2-pyridinyl]phenyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11364984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).