(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

C13H13N3O3 — CID 135884368

IUPAC(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1
InChIInChI=1S/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)/t9-,11+/m0/s1
InChIKeyWHUQCPQHHXPQDJ-GXSJLCMTSA-N
MW259.26 g/mol
LogP0.80
Rot. Bonds2

About (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 135884368) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID135884368
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1
InChIInChI=1S/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)/t9-,11+/m0/s1
InChIKeyWHUQCPQHHXPQDJ-GXSJLCMTSA-N
XLogP0.80
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4S,6S)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135906751
(4R,6R)-4-thiophen-2-yl-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 135906753
(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 836637
(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 907958
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 72998904
4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid;dihydrochloride
CID 16807503
5-(2-hydroxyphenyl)morpholine-3-carboxylic acid
CID 105480267
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
(4S,6S)-4-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908860
1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3599778
(1R,3S)-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744809

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 135884368) is (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2O)N1.
What is the InChIKey of (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is WHUQCPQHHXPQDJ-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-10-4-2-1-3-7(10)11-12-8(14-6-15-12)5-9(16-11)13(18)19/h1-4,6,9,11,16-17H,5H2,(H,14,15)(H,18,19)/t9-,11+/m0/s1.
What are the key properties of (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.80, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 135884368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).