ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate

C35H39N3O5 — CID 121294903

About ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate

ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate (PubChem CID 121294903) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate
• PubChem CID: 121294903
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate
• SMILES: CCOC(=O)CC(c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)Nc3cccc(C#N)c3)CC2)c1)C1CC1
• InChI: InChI=1S/C35H39N3O5/c1-3-42-34(39)21-32(26-10-11-26)27-7-5-9-30(19-27)43-23-24-14-16-38(17-15-24)33-20-29(41-2)12-13-31(33)35(40)37-28-8-4-6-25(18-28)22-36/h4-9,12-13,18-20,24,26,32H,3,10-11,14-17,21,23H2,1-2H3,(H,37,40)
• InChIKey: WJFQNWUIDXEKFZ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate?

The IUPAC name of ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate (CID 121294903) is ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate.

What is the SMILES notation for ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate?

The canonical SMILES for ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate is CCOC(=O)CC(c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)Nc3cccc(C#N)c3)CC2)c1)C1CC1.

What is the InChIKey of ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate?

The InChIKey is WJFQNWUIDXEKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-3-42-34(39)21-32(26-10-11-26)27-7-5-9-30(19-27)43-23-24-14-16-38(17-15-24)33-20-29(41-2)12-13-31(33)35(40)37-28-8-4-6-25(18-28)22-36/h4-9,12-13,18-20,24,26,32H,3,10-11,14-17,21,23H2,1-2H3,(H,37,40).

What are the key properties of ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate?

ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate has a molecular weight of 581.71 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[1-[2-[(3-cyanophenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 121294903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).