1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

C38H41Cl2N7O6 — CID 171490023

About 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid

1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 171490023) has the molecular formula C38H41Cl2N7O6 and a molecular weight of 762.70 g/mol. Its IUPAC name is 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 171490023
• Molecular Formula: C38H41Cl2N7O6
• Molecular Weight: 762.70 g/mol
• Exact Mass: 761.25
• IUPAC Name: 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ncc1CN1CCC(C(=O)O)C1
• InChI: InChI=1S/C38H41Cl2N7O6/c1-22(48)47-15-11-26(12-16-47)42-18-23-7-8-29(45-37(23)53-3)27-9-13-41-35(34(27)40)28-5-4-6-30(33(28)39)44-36(49)31-17-32(52-2)25(19-43-31)21-46-14-10-24(20-46)38(50)51/h4-9,13,17,19,24,26,42H,10-12,14-16,18,20-21H2,1-3H3,(H,44,49)(H,50,51)
• InChIKey: YHUZKZJDNJIECG-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.70
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid (CID 171490023) is 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(C(=O)Nc2cccc(-c3nccc(-c4ccc(CNC5CCN(C(C)=O)CC5)c(OC)n4)c3Cl)c2Cl)ncc1CN1CCC(C(=O)O)C1.

What is the InChIKey of 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is YHUZKZJDNJIECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41Cl2N7O6/c1-22(48)47-15-11-26(12-16-47)42-18-23-7-8-29(45-37(23)53-3)27-9-13-41-35(34(27)40)28-5-4-6-30(33(28)39)44-36(49)31-17-32(52-2)25(19-43-31)21-46-14-10-24(20-46)38(50)51/h4-9,13,17,19,24,26,42H,10-12,14-16,18,20-21H2,1-3H3,(H,44,49)(H,50,51).

What are the key properties of 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid?

1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 762.70 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[[3-[4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]-3-chloro-2-pyridinyl]-2-chlorophenyl]carbamoyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171490023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).