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

C44H53N5O5 — CID 121294271

IUPACethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(c3ccccn3)C3CCN(Cc4ccccc4)CC3)CC2)c1)C1CC1
InChIInChI=1S/C44H53N5O5/c1-3-53-43(50)29-39(34-12-13-34)35-16-22-46-42(27-35)54-31-33-17-25-48(26-18-33)40-28-37(52-2)14-15-38(40)44(51)49(41-11-7-8-21-45-41)36-19-23-47(24-20-36)30-32-9-5-4-6-10-32/h4-11,14-16,21-22,27-28,33-34,36,39H,3,12-13,17-20,23-26,29-31H2,1-2H3
InChIKeyCWVFLURSAIQRDM-UHFFFAOYSA-N
MW731.94 g/mol
LogP7.54
Rot. Bonds15

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

ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate (PubChem CID 121294271) has the molecular formula C44H53N5O5 and a molecular weight of 731.94 g/mol. Its IUPAC name is ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
PubChem CID121294271
Molecular FormulaC44H53N5O5
Molecular Weight731.94 g/mol
Exact Mass731.40
IUPAC Nameethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate
SMILESCCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(c3ccccn3)C3CCN(Cc4ccccc4)CC3)CC2)c1)C1CC1
InChIInChI=1S/C44H53N5O5/c1-3-53-43(50)29-39(34-12-13-34)35-16-22-46-42(27-35)54-31-33-17-25-48(26-18-33)40-28-37(52-2)14-15-38(40)44(51)49(41-11-7-8-21-45-41)36-19-23-47(24-20-36)30-32-9-5-4-6-10-32/h4-11,14-16,21-22,27-28,33-34,36,39H,3,12-13,17-20,23-26,29-31H2,1-2H3
InChIKeyCWVFLURSAIQRDM-UHFFFAOYSA-N
XLogP7.54
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.94
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate?
The IUPAC name of ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate (CID 121294271) is ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate.
What is the SMILES notation for ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate?
The canonical SMILES for ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate is CCOC(=O)CC(c1ccnc(OCC2CCN(c3cc(OC)ccc3C(=O)N(c3ccccn3)C3CCN(Cc4ccccc4)CC3)CC2)c1)C1CC1.
What is the InChIKey of ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate?
The InChIKey is CWVFLURSAIQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N5O5/c1-3-53-43(50)29-39(34-12-13-34)35-16-22-46-42(27-35)54-31-33-17-25-48(26-18-33)40-28-37(52-2)14-15-38(40)44(51)49(41-11-7-8-21-45-41)36-19-23-47(24-20-36)30-32-9-5-4-6-10-32/h4-11,14-16,21-22,27-28,33-34,36,39H,3,12-13,17-20,23-26,29-31H2,1-2H3.
What are the key properties of ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate?
ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate has a molecular weight of 731.94 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoate is sourced from PubChem (CID 121294271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).