1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

C16H15ClN3O2+ — CID 58024052

IUPAC1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1[nH]c(Cl)c2cccc[n+]12
InChIInChI=1S/C16H14ClN3O2/c17-14-13-8-4-5-9-20(13)15(19-14)16(22)18-12(10-21)11-6-2-1-3-7-11/h1-9,12,21H,10H2,(H,18,22)/p+1/t12-/m1/s1
InChIKeyDXQUCSBHSISFAP-GFCCVEGCSA-O
MW316.77 g/mol
LogP1.87
Rot. Bonds4

About 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide

1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (PubChem CID 58024052) has the molecular formula C16H15ClN3O2+ and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
PubChem CID58024052
Molecular FormulaC16H15ClN3O2+
Molecular Weight316.77 g/mol
Exact Mass316.08
IUPAC Name1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
SMILESO=C(N[C@H](CO)c1ccccc1)c1[nH]c(Cl)c2cccc[n+]12
InChIInChI=1S/C16H14ClN3O2/c17-14-13-8-4-5-9-20(13)15(19-14)16(22)18-12(10-21)11-6-2-1-3-7-11/h1-9,12,21H,10H2,(H,18,22)/p+1/t12-/m1/s1
InChIKeyDXQUCSBHSISFAP-GFCCVEGCSA-O
XLogP1.87
TPSA69.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-[(1R)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide
CID 58023233
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 1480121
1-N,3-N,5-N-tris(2-hydroxy-1-phenylethyl)benzene-1,3,5-tricarboxamide
CID 139248401
N-(2-hydroxy-1-phenylethyl)benzamide;hydrochloride
CID 175746997
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
4-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63184399
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 103945042
N-[(1R)-2-hydroxy-1-phenylethyl]furan-3-carboxamide
CID 113258885
4-N-(2-hydroxy-1-phenylethyl)benzene-1,4-dicarboxamide
CID 63182176
4-(hydroxymethyl)-N-(2-hydroxy-1-phenylethyl)benzamide
CID 63182295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide (CID 58024052) is 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is O=C(N[C@H](CO)c1ccccc1)c1[nH]c(Cl)c2cccc[n+]12.
What is the InChIKey of 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
The InChIKey is DXQUCSBHSISFAP-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H14ClN3O2/c17-14-13-8-4-5-9-20(13)15(19-14)16(22)18-12(10-21)11-6-2-1-3-7-11/h1-9,12,21H,10H2,(H,18,22)/p+1/t12-/m1/s1.
What are the key properties of 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide?
1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide has a molecular weight of 316.77 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-2H-imidazo[1,5-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 58024052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).