ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate

C37H46N4O5 — CID 121294366

About ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate

ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate (PubChem CID 121294366) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
• PubChem CID: 121294366
• Molecular Formula: C37H46N4O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.35
• IUPAC Name: ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
• SMILES: CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC3CCC3)c3ccccn3)CC2)c1)C1CC1
• InChI: InChI=1S/C37H46N4O5/c1-3-45-36(42)23-32(28-10-11-28)29-14-18-39-35(21-29)46-25-27-15-19-40(20-16-27)33-22-30(44-2)12-13-31(33)37(43)41(24-26-7-6-8-26)34-9-4-5-17-38-34/h4-5,9,12-14,17-18,21-22,26-28,32H,3,6-8,10-11,15-16,19-20,23-25H2,1-2H3
• InChIKey: MZIMLHHLSNHIND-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 94.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate (CID 121294366) is ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate.

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

The canonical SMILES for ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC3CCC3)c3ccccn3)CC2)c1)C1CC1.

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

The InChIKey is MZIMLHHLSNHIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-3-45-36(42)23-32(28-10-11-28)29-14-18-39-35(21-29)46-25-27-15-19-40(20-16-27)33-22-30(44-2)12-13-31(33)37(43)41(24-26-7-6-8-26)34-9-4-5-17-38-34/h4-5,9,12-14,17-18,21-22,26-28,32H,3,6-8,10-11,15-16,19-20,23-25H2,1-2H3.

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

ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate has a molecular weight of 626.80 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[[1-[2-[cyclobutylmethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 121294366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).