1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C40H46N6O5 — CID 66588156

About 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 66588156) has the molecular formula C40H46N6O5 and a molecular weight of 690.85 g/mol. Its IUPAC name is 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 66588156
• Molecular Formula: C40H46N6O5
• Molecular Weight: 690.85 g/mol
• Exact Mass: 690.35
• IUPAC Name: 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• SMILES: COc1ccccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1
• InChI: InChI=1S/C40H46N6O5/c1-44(19-20-45-21-23-51-24-22-45)40(49)31-11-8-10-29(25-31)39(48)43-35-14-13-33(46-17-6-3-7-18-46)27-34(35)36-26-30(15-16-41-36)38(47)42-28-32-9-4-5-12-37(32)50-2/h4-5,8-16,25-27H,3,6-7,17-24,28H2,1-2H3,(H,42,47)(H,43,48)
• InChIKey: SZNDLZXRVPVWRG-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.85
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 66588156) is 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is COc1ccccc1CNC(=O)c1ccnc(-c2cc(N3CCCCC3)ccc2NC(=O)c2cccc(C(=O)N(C)CCN3CCOCC3)c2)c1.

What is the InChIKey of 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The InChIKey is SZNDLZXRVPVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O5/c1-44(19-20-45-21-23-51-24-22-45)40(49)31-11-8-10-29(25-31)39(48)43-35-14-13-33(46-17-6-3-7-18-46)27-34(35)36-26-30(15-16-41-36)38(47)42-28-32-9-4-5-12-37(32)50-2/h4-5,8-16,25-27H,3,6-7,17-24,28H2,1-2H3,(H,42,47)(H,43,48).

What are the key properties of 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 690.85 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[4-[(2-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]-4-piperidin-1-ylphenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 66588156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).