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

C29H28N4O5 — CID 22217980

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

4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid (PubChem CID 22217980) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
• PubChem CID: 22217980
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid
• SMILES: COc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
• InChI: InChI=1S/C29H28N4O5/c1-37-27-11-7-19(28(34)35)16-26(27)32-29(36)31-25-10-9-22(23-4-2-3-5-24(23)25)20-6-8-21(30-17-20)18-33-12-14-38-15-13-33/h2-11,16-17H,12-15,18H2,1H3,(H,34,35)(H2,31,32,36)
• InChIKey: RLGGLAIRVYSELV-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid (CID 22217980) is 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid.

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

The canonical SMILES for 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.

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

The InChIKey is RLGGLAIRVYSELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-37-27-11-7-19(28(34)35)16-26(27)32-29(36)31-25-10-9-22(23-4-2-3-5-24(23)25)20-6-8-21(30-17-20)18-33-12-14-38-15-13-33/h2-11,16-17H,12-15,18H2,1H3,(H,34,35)(H2,31,32,36).

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

4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid has a molecular weight of 512.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-3-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 22217980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).