4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide

C25H24Cl2N4O4 — CID 171463805

About 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide

4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide (PubChem CID 171463805) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide
• PubChem CID: 171463805
• Molecular Formula: C25H24Cl2N4O4
• Molecular Weight: 515.40 g/mol
• Exact Mass: 514.12
• IUPAC Name: 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide
• SMILES: COc1ccccc1CNC(=O)c1cc(Cl)c(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cn2)c1
• InChI: InChI=1S/C25H24Cl2N4O4/c1-34-21-5-3-2-4-16(21)14-29-24(32)17-12-19(23(27)20(26)13-17)25(33)30-22-7-6-18(15-28-22)31-8-10-35-11-9-31/h2-7,12-13,15H,8-11,14H2,1H3,(H,29,32)(H,28,30,33)
• InChIKey: RNRQVNZEPNQYKF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?

The IUPAC name of 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide (CID 171463805) is 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide is COc1ccccc1CNC(=O)c1cc(Cl)c(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cn2)c1.

What is the InChIKey of 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?

The InChIKey is RNRQVNZEPNQYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-34-21-5-3-2-4-16(21)14-29-24(32)17-12-19(23(27)20(26)13-17)25(33)30-22-7-6-18(15-28-22)31-8-10-35-11-9-31/h2-7,12-13,15H,8-11,14H2,1H3,(H,29,32)(H,28,30,33).

What are the key properties of 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide?

4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide has a molecular weight of 515.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-(5-morpholin-4-yl-2-pyridinyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 171463805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).