3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid

C23H28N4O4 — CID 164642929

IUPAC3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid
SMILESCC(C)C(=O)N1CCc2[nH]cnc2[C@@H]1C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C23H28N4O4/c1-14(2)21(28)27-11-8-18-19(25-13-24-18)20(27)15-6-9-26(10-7-15)22(29)16-4-3-5-17(12-16)23(30)31/h3-5,12-15,20H,6-11H2,1-2H3,(H,24,25)(H,30,31)/t20-/m0/s1
InChIKeyQNWFVXYHNNWZLA-FQEVSTJZSA-N
MW424.50 g/mol
LogP2.74
Rot. Bonds4

About 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid

3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid (PubChem CID 164642929) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid
PubChem CID164642929
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid
SMILESCC(C)C(=O)N1CCc2[nH]cnc2[C@@H]1C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C23H28N4O4/c1-14(2)21(28)27-11-8-18-19(25-13-24-18)20(27)15-6-9-26(10-7-15)22(29)16-4-3-5-17(12-16)23(30)31/h3-5,12-15,20H,6-11H2,1-2H3,(H,24,25)(H,30,31)/t20-/m0/s1
InChIKeyQNWFVXYHNNWZLA-FQEVSTJZSA-N
XLogP2.74
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid (CID 164642929) is 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid is CC(C)C(=O)N1CCc2[nH]cnc2[C@@H]1C1CCN(C(=O)c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid?
The InChIKey is QNWFVXYHNNWZLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-14(2)21(28)27-11-8-18-19(25-13-24-18)20(27)15-6-9-26(10-7-15)22(29)16-4-3-5-17(12-16)23(30)31/h3-5,12-15,20H,6-11H2,1-2H3,(H,24,25)(H,30,31)/t20-/m0/s1.
What are the key properties of 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid?
3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid has a molecular weight of 424.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-5-(2-methylpropanoyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]piperidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 164642929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).