N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide

C20H20N4O5 — CID 109084647

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
SMILESO=CN1CCN(C(=O)c2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C20H20N4O5/c25-12-23-5-7-24(8-6-23)20(27)15-3-4-21-16(10-15)19(26)22-11-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10,12H,5-8,11,13H2,(H,22,26)
InChIKeyIFYPRXBWTQWVFH-UHFFFAOYSA-N
MW396.40 g/mol
LogP0.65
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide (PubChem CID 109084647) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
PubChem CID109084647
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
SMILESO=CN1CCN(C(=O)c2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C20H20N4O5/c25-12-23-5-7-24(8-6-23)20(27)15-3-4-21-16(10-15)19(26)22-11-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10,12H,5-8,11,13H2,(H,22,26)
InChIKeyIFYPRXBWTQWVFH-UHFFFAOYSA-N
XLogP0.65
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254466
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
CID 109086999
4-[5-(1,3-benzodioxol-5-ylmethylamino)pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109230730
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-pentylpyridine-2,4-dicarboxamide
CID 109086973
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208245
4-(4-formylpiperazine-1-carbonyl)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109084664
4-(4-formylpiperazine-1-carbonyl)-N-pentylpyridine-2-carboxamide
CID 109084669
4-(4-acetylpiperazine-1-carbonyl)-N-benzylpyridine-2-carboxamide
CID 109084853
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-cyclopropyl-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109078616
4-(4-acetylpiperazine-1-carbonyl)-N-[(4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 109084860

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide (CID 109084647) is N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide is O=CN1CCN(C(=O)c2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide?
The InChIKey is IFYPRXBWTQWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c25-12-23-5-7-24(8-6-23)20(27)15-3-4-21-16(10-15)19(26)22-11-14-1-2-17-18(9-14)29-13-28-17/h1-4,9-10,12H,5-8,11,13H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide has a molecular weight of 396.40 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide is sourced from PubChem (CID 109084647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).