1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid

C29H39N5O8 — CID 175820994

About 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175820994) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 175820994
• Molecular Formula: C29H39N5O8
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.28
• IUPAC Name: 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCOC[C@]1(Cn2cnc3cnccc32)CCN(C(C)(C)c2ccc(C)nc2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C23H31N5O.C6H8O7/c1-5-29-16-23(14-27-17-26-20-13-24-10-8-21(20)27)9-11-28(15-23)22(3,4)19-7-6-18(2)25-12-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,10,12-13,17H,5,9,11,14-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-;/m0./s1
• InChIKey: SBBBPMAQVOKCMU-BQAIUKQQSA-N
• XLogP: 2.55
• TPSA: 188.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175820994) is 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC[C@]1(Cn2cnc3cnccc32)CCN(C(C)(C)c2ccc(C)nc2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is SBBBPMAQVOKCMU-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H31N5O.C6H8O7/c1-5-29-16-23(14-27-17-26-20-13-24-10-8-21(20)27)9-11-28(15-23)22(3,4)19-7-6-18(2)25-12-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-8,10,12-13,17H,5,9,11,14-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t23-;/m0./s1.

What are the key properties of 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid?

1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-3-(ethoxymethyl)-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]methyl]imidazo[4,5-c]pyridine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175820994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).