methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate

C27H26Cl2N4O4 — CID 76599500

About methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate (PubChem CID 76599500) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
• PubChem CID: 76599500
• Molecular Formula: C27H26Cl2N4O4
• Molecular Weight: 541.44 g/mol
• Exact Mass: 540.13
• IUPAC Name: methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(C2CCN(C(=O)c3cnccn3)CC2)cc1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C27H26Cl2N4O4/c1-37-27(36)22(32-25(34)24-20(28)3-2-4-21(24)29)15-17-5-7-18(8-6-17)19-9-13-33(14-10-19)26(35)23-16-30-11-12-31-23/h2-8,11-12,16,19,22H,9-10,13-15H2,1H3,(H,32,34)
• InChIKey: NEGCFOOGMFDAHG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate?

The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate (CID 76599500) is methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate.

What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate?

The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate is COC(=O)C(Cc1ccc(C2CCN(C(=O)c3cnccn3)CC2)cc1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate?

The InChIKey is NEGCFOOGMFDAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-37-27(36)22(32-25(34)24-20(28)3-2-4-21(24)29)15-17-5-7-18(8-6-17)19-9-13-33(14-10-19)26(35)23-16-30-11-12-31-23/h2-8,11-12,16,19,22H,9-10,13-15H2,1H3,(H,32,34).

What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate?

methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate has a molecular weight of 541.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-(pyrazine-2-carbonyl)piperidin-4-yl]phenyl]propanoate is sourced from PubChem (CID 76599500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).