4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

C31H24N4O4 — CID 176772860

About 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772860) has the molecular formula C31H24N4O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176772860
• Molecular Formula: C31H24N4O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.18
• IUPAC Name: 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cnon2)cc2ccc(Cc3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H24N4O4/c1-19(21-8-10-23(11-9-21)31(37)38)33-30(36)29-17-25(28-18-32-39-34-28)16-27-13-12-26(35(27)29)15-20-6-7-22-4-2-3-5-24(22)14-20/h2-14,16-19H,15H2,1H3,(H,33,36)(H,37,38)/t19-/m0/s1
• InChIKey: NLKDSVIMLWAVRI-IBGZPJMESA-N
• XLogP: 5.92
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid (CID 176772860) is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cnon2)cc2ccc(Cc3ccc4ccccc4c3)n12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is NLKDSVIMLWAVRI-IBGZPJMESA-N. The full InChI is InChI=1S/C31H24N4O4/c1-19(21-8-10-23(11-9-21)31(37)38)33-30(36)29-17-25(28-18-32-39-34-28)16-27-13-12-26(35(27)29)15-20-6-7-22-4-2-3-5-24(22)14-20/h2-14,16-19H,15H2,1H3,(H,33,36)(H,37,38)/t19-/m0/s1.

What are the key properties of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 516.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).