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

C28H29N5O3 — CID 3245321

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(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)
InChIKeyOSEXQBXDAZKUNR-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.92
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 3245321) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID3245321
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(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)
InChIKeyOSEXQBXDAZKUNR-UHFFFAOYSA-N
XLogP3.92
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 3245321) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(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]piperidine-4-carboxamide?
The InChIKey is OSEXQBXDAZKUNR-UHFFFAOYSA-N. 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).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]piperidine-4-carboxamide is sourced from PubChem (CID 3245321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).