3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid

C31H30N4O6 — CID 68908757

About 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid

3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid (PubChem CID 68908757) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
• PubChem CID: 68908757
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
• SMILES: CCOC(=O)c1cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(=O)O)c1
• InChI: InChI=1S/C31H30N4O6/c1-2-41-30(38)22-15-21(29(36)37)16-24(17-22)33-31(39)34-28-10-9-25(26-5-3-4-6-27(26)28)20-7-8-23(32-18-20)19-35-11-13-40-14-12-35/h3-10,15-18H,2,11-14,19H2,1H3,(H,36,37)(H2,33,34,39)
• InChIKey: SZLFBXWDZCAMHU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid?

The IUPAC name of 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid (CID 68908757) is 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid is CCOC(=O)c1cc(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(=O)O)c1.

What is the InChIKey of 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid?

The InChIKey is SZLFBXWDZCAMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-2-41-30(38)22-15-21(29(36)37)16-24(17-22)33-31(39)34-28-10-9-25(26-5-3-4-6-27(26)28)20-7-8-23(32-18-20)19-35-11-13-40-14-12-35/h3-10,15-18H,2,11-14,19H2,1H3,(H,36,37)(H2,33,34,39).

What are the key properties of 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid?

3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid has a molecular weight of 554.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxycarbonyl-5-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 68908757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).