N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

C21H23N3O5 — CID 109234579

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H23N3O5/c25-20(23-11-15-1-2-18-19(9-15)27-14-26-18)16-10-17(13-22-12-16)24-5-3-21(4-6-24)28-7-8-29-21/h1-2,9-10,12-13H,3-8,11,14H2,(H,23,25)
InChIKeyVVXUWBASNAUAFB-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.08
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (PubChem CID 109234579) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
PubChem CID109234579
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cncc(N2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C21H23N3O5/c25-20(23-11-15-1-2-18-19(9-15)27-14-26-18)16-10-17(13-22-12-16)24-5-3-21(4-6-24)28-7-8-29-21/h1-2,9-10,12-13H,3-8,11,14H2,(H,23,25)
InChIKeyVVXUWBASNAUAFB-UHFFFAOYSA-N
XLogP2.08
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
5-(azepane-1-carbonyl)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109105830
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-ethylpiperidin-1-yl)pyridine-3-carboxamide
CID 109234587
5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-hydroxypyridine-3-carboxamide
CID 63859223
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104549
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
5-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-methoxypropyl)pyridine-3,5-dicarboxamide
CID 109103588
5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 109105272
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109234600
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide (CID 109234579) is N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cncc(N2CCC3(CC2)OCCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
The InChIKey is VVXUWBASNAUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-20(23-11-15-1-2-18-19(9-15)27-14-26-18)16-10-17(13-22-12-16)24-5-3-21(4-6-24)28-7-8-29-21/h1-2,9-10,12-13H,3-8,11,14H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 2.08, 4 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)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyridine-3-carboxamide is sourced from PubChem (CID 109234579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).