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

C42H49N5O5 — CID 121294618

IUPAC3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(c2ccccn2)C2CCN(Cc3ccccc3)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C42H49N5O5/c1-51-35-12-13-36(42(50)47(39-9-5-6-19-43-39)34-17-21-45(22-18-34)28-30-7-3-2-4-8-30)38(26-35)46-23-15-31(16-24-46)29-52-40-25-33(14-20-44-40)37(27-41(48)49)32-10-11-32/h2-9,12-14,19-20,25-26,31-32,34,37H,10-11,15-18,21-24,27-29H2,1H3,(H,48,49)
InChIKeyOGZGNMGZABSKHX-UHFFFAOYSA-N
MW703.88 g/mol
LogP7.06
Rot. Bonds14

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

3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (PubChem CID 121294618) has the molecular formula C42H49N5O5 and a molecular weight of 703.88 g/mol. Its IUPAC name is 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
PubChem CID121294618
Molecular FormulaC42H49N5O5
Molecular Weight703.88 g/mol
Exact Mass703.37
IUPAC Name3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(c2ccccn2)C2CCN(Cc3ccccc3)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C42H49N5O5/c1-51-35-12-13-36(42(50)47(39-9-5-6-19-43-39)34-17-21-45(22-18-34)28-30-7-3-2-4-8-30)38(26-35)46-23-15-31(16-24-46)29-52-40-25-33(14-20-44-40)37(27-41(48)49)32-10-11-32/h2-9,12-14,19-20,25-26,31-32,34,37H,10-11,15-18,21-24,27-29H2,1H3,(H,48,49)
InChIKeyOGZGNMGZABSKHX-UHFFFAOYSA-N
XLogP7.06
TPSA108.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid (CID 121294618) is 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(c2ccccn2)C2CCN(Cc3ccccc3)CC2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
The InChIKey is OGZGNMGZABSKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N5O5/c1-51-35-12-13-36(42(50)47(39-9-5-6-19-43-39)34-17-21-45(22-18-34)28-30-7-3-2-4-8-30)38(26-35)46-23-15-31(16-24-46)29-52-40-25-33(14-20-44-40)37(27-41(48)49)32-10-11-32/h2-9,12-14,19-20,25-26,31-32,34,37H,10-11,15-18,21-24,27-29H2,1H3,(H,48,49).
What are the key properties of 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid?
3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid has a molecular weight of 703.88 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[2-[(1-benzylpiperidin-4-yl)-pyridin-2-ylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).