2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid

C19H26N4O3 — CID 125417985

About 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid

2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid (PubChem CID 125417985) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
• PubChem CID: 125417985
• Molecular Formula: C19H26N4O3
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.20
• IUPAC Name: 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
• SMILES: CC(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](Cc2nc3ccncc3[nH]2)C1
• InChI: InChI=1S/C19H26N4O3/c1-12(2)7-18(24)23-6-4-13(9-19(25)26)14(11-23)8-17-21-15-3-5-20-10-16(15)22-17/h3,5,10,12-14H,4,6-9,11H2,1-2H3,(H,21,22)(H,25,26)/t13-,14-/m0/s1
• InChIKey: XSKWMUNLHBYWNB-KBPBESRZSA-N
• XLogP: 2.49
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid (CID 125417985) is 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid is CC(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](Cc2nc3ccncc3[nH]2)C1.

What is the InChIKey of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?

The InChIKey is XSKWMUNLHBYWNB-KBPBESRZSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-12(2)7-18(24)23-6-4-13(9-19(25)26)14(11-23)8-17-21-15-3-5-20-10-16(15)22-17/h3,5,10,12-14H,4,6-9,11H2,1-2H3,(H,21,22)(H,25,26)/t13-,14-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?

2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 358.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-1-(3-methylbutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 125417985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).