N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide

C28H30N5O3+ — CID 4607112

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C28H29N5O3/c34-27(29-17-21-8-9-25-26(16-21)36-20-35-25)22-10-14-31(15-11-22)19-23-18-30-33(24-6-2-1-3-7-24)28(23)32-12-4-5-13-32/h1-9,12-13,16,18,22H,10-11,14-15,17,19-20H2,(H,29,34)/p+1
InChIKeyOSEXQBXDAZKUNR-UHFFFAOYSA-O
MW484.58 g/mol
LogP2.50
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 4607112) has the molecular formula C28H30N5O3+ and a molecular weight of 484.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
PubChem CID4607112
Molecular FormulaC28H30N5O3+
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1
InChIInChI=1S/C28H29N5O3/c34-27(29-17-21-8-9-25-26(16-21)36-20-35-25)22-10-14-31(15-11-22)19-23-18-30-33(24-6-2-1-3-7-24)28(23)32-12-4-5-13-32/h1-9,12-13,16,18,22H,10-11,14-15,17,19-20H2,(H,29,34)/p+1
InChIKeyOSEXQBXDAZKUNR-UHFFFAOYSA-O
XLogP2.50
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20914926
N-(1,3-benzodioxol-5-yl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 3244536
1-(1,3-benzodioxol-5-ylmethyl)-N-[(2-chlorophenyl)methyl]piperidin-1-ium-4-carboxamide
CID 7299995
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
N-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119261589
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyclopropyl-7-oxo-1-phenylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 30607406
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224404
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249260
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-ethyl-1-phenylpyrazole-4-carboxamide
CID 55569850
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-phenylpyrimidin-4-yl)azetidine-3-carboxamide
CID 121018157

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide (CID 4607112) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is OSEXQBXDAZKUNR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O3/c34-27(29-17-21-8-9-25-26(16-21)36-20-35-25)22-10-14-31(15-11-22)19-23-18-30-33(24-6-2-1-3-7-24)28(23)32-12-4-5-13-32/h1-9,12-13,16,18,22H,10-11,14-15,17,19-20H2,(H,29,34)/p+1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 4607112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).