1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

C28H27N5O5 — CID 22217909

About 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea

1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (PubChem CID 22217909) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• PubChem CID: 22217909
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
• InChI: InChI=1S/C28H27N5O5/c1-37-27-16-21(33(35)36)8-10-26(27)31-28(34)30-25-11-9-22(23-4-2-3-5-24(23)25)19-6-7-20(29-17-19)18-32-12-14-38-15-13-32/h2-11,16-17H,12-15,18H2,1H3,(H2,30,31,34)
• InChIKey: BKVJLRPQHGWDNH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 118.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea (CID 22217909) is 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea.

What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12.

What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

The InChIKey is BKVJLRPQHGWDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-37-27-16-21(33(35)36)8-10-26(27)31-28(34)30-25-11-9-22(23-4-2-3-5-24(23)25)19-6-7-20(29-17-19)18-32-12-14-38-15-13-32/h2-11,16-17H,12-15,18H2,1H3,(H2,30,31,34).

What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea?

1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea has a molecular weight of 513.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-4-nitrophenyl)-3-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]urea is sourced from PubChem (CID 22217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).