(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

C14H15N3O3 — CID 907958

IUPAC(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2[nH]cnc21
InChIInChI=1S/C14H15N3O3/c1-20-11-5-3-2-4-8(11)12-13-9(15-7-16-13)6-10(17-12)14(18)19/h2-5,7,10,12,17H,6H2,1H3,(H,15,16)(H,18,19)/t10-,12-/m0/s1
InChIKeyBLUBUPXNKWMIDX-JQWIXIFHSA-N
MW273.29 g/mol
LogP1.11
Rot. Bonds3

About (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 907958) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID907958
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCOc1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2[nH]cnc21
InChIInChI=1S/C14H15N3O3/c1-20-11-5-3-2-4-8(11)12-13-9(15-7-16-13)6-10(17-12)14(18)19/h2-5,7,10,12,17H,6H2,1H3,(H,15,16)(H,18,19)/t10-,12-/m0/s1
InChIKeyBLUBUPXNKWMIDX-JQWIXIFHSA-N
XLogP1.11
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(4S,6S)-4-(2,3-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908860
(4R,6S)-4-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908984
4-(2,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 42656960
(4S,6R)-4-(3,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 908247
(4R,6S)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 933252
(4R,6R)-4-(4-phenylmethoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 907811
4-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 42656965
(4R,6R)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 95474297
(4R,6S)-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 6353402
(4S,6S)-4-propan-2-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 28873201
6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 123462493
(6R)-4-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 105480635

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 907958) is (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is COc1ccccc1[C@@H]1N[C@H](C(=O)O)Cc2[nH]cnc21.
What is the InChIKey of (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is BLUBUPXNKWMIDX-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-11-5-3-2-4-8(11)12-13-9(15-7-16-13)6-10(17-12)14(18)19/h2-5,7,10,12,17H,6H2,1H3,(H,15,16)(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 907958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).