2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

C27H31N5O3 — CID 172521393

About 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (PubChem CID 172521393) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• PubChem CID: 172521393
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
• SMILES: CCOCC1CCN(c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3nc2C#N)CC1
• InChI: InChI=1S/C27H31N5O3/c1-4-35-16-19-9-11-32(12-10-19)26-24(15-28)30-23-14-17(2)13-21(25(23)31-26)18(3)29-22-8-6-5-7-20(22)27(33)34/h5-8,13-14,18-19,29H,4,9-12,16H2,1-3H3,(H,33,34)/t18-/m1/s1
• InChIKey: XBCNESKGEYELTA-GOSISDBHSA-N
• XLogP: 4.93
• TPSA: 111.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The IUPAC name of 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid (CID 172521393) is 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid.

What is the SMILES notation for 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The canonical SMILES for 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is CCOCC1CCN(c2nc3c([C@@H](C)Nc4ccccc4C(=O)O)cc(C)cc3nc2C#N)CC1.

What is the InChIKey of 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

The InChIKey is XBCNESKGEYELTA-GOSISDBHSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-35-16-19-9-11-32(12-10-19)26-24(15-28)30-23-14-17(2)13-21(25(23)31-26)18(3)29-22-8-6-5-7-20(22)27(33)34/h5-8,13-14,18-19,29H,4,9-12,16H2,1-3H3,(H,33,34)/t18-/m1/s1.

What are the key properties of 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid?

2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid has a molecular weight of 473.58 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[2-cyano-3-[4-(ethoxymethyl)piperidin-1-yl]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 172521393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).