1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C21H22N3O5+ — CID 58024075

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1[nH]c(-c2ccc3c(c2)OCO3)c2cccc[n+]12
InChIInChI=1S/C21H21N3O5/c25-12-21(6-9-27-10-7-21)23-20(26)19-22-18(15-3-1-2-8-24(15)19)14-4-5-16-17(11-14)29-13-28-16/h1-5,8,11,25H,6-7,9-10,12-13H2,(H,23,26)/p+1
InChIKeyBCRKTVQFQVZGMX-UHFFFAOYSA-O
MW396.42 g/mol
LogP1.42
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58024075) has the molecular formula C21H22N3O5+ and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58024075
Molecular FormulaC21H22N3O5+
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(NC1(CO)CCOCC1)c1[nH]c(-c2ccc3c(c2)OCO3)c2cccc[n+]12
InChIInChI=1S/C21H21N3O5/c25-12-21(6-9-27-10-7-21)23-20(26)19-22-18(15-3-1-2-8-24(15)19)14-4-5-16-17(11-14)29-13-28-16/h1-5,8,11,25H,6-7,9-10,12-13H2,(H,23,26)/p+1
InChIKeyBCRKTVQFQVZGMX-UHFFFAOYSA-O
XLogP1.42
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(hydroxymethyl)oxan-4-yl]-1-(6-morpholin-4-yl-3-pyridinyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 162336123
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023522
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371
N-(2,2-dimethyloxan-4-yl)-1-(4-fluorophenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023960
N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
CID 104630641
(E)-3-(2-fluorophenyl)-N-[4-(hydroxymethyl)oxan-4-yl]prop-2-enamide
CID 104630693
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
N-(1-adamantyl)-1-(2-fluoro-4-methylphenyl)-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023219
3,5-dibromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 104630413
2,5-dihydroxy-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106297310

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58024075) is 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(NC1(CO)CCOCC1)c1[nH]c(-c2ccc3c(c2)OCO3)c2cccc[n+]12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is BCRKTVQFQVZGMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O5/c25-12-21(6-9-27-10-7-21)23-20(26)19-22-18(15-3-1-2-8-24(15)19)14-4-5-16-17(11-14)29-13-28-16/h1-5,8,11,25H,6-7,9-10,12-13H2,(H,23,26)/p+1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-(hydroxymethyl)oxan-4-yl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58024075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).