2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid

C78H108N10O12 — CID 87522556

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCCc3ccccc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)C1
InChIInChI=1S/C28H37N3O4.C26H34N4O4.C24H37N3O4/c32-26(33)19-22-11-7-17-31(20-22)25-16-15-24(27(34)29-23-13-5-2-6-14-23)28(30-25)35-18-8-12-21-9-3-1-4-10-21;31-24(32)16-20-7-5-14-30(18-20)23-11-10-22(25(33)28-21-8-2-1-3-9-21)26(29-23)34-15-12-19-6-4-13-27-17-19;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h1,3-4,9-10,15-16,22-23H,2,5-8,11-14,17-20H2,(H,29,34)(H,32,33);4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t22-;20-;18-/m000/s1
InChIKeyFBSWNBQYXNGMAL-XZIOXAHVSA-N
MW1377.78 g/mol
LogP12.96
Rot. Bonds28

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 87522556) has the molecular formula C78H108N10O12 and a molecular weight of 1377.78 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID87522556
Molecular FormulaC78H108N10O12
Molecular Weight1377.78 g/mol
Exact Mass1376.81
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCCc3ccccc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)C1
InChIInChI=1S/C28H37N3O4.C26H34N4O4.C24H37N3O4/c32-26(33)19-22-11-7-17-31(20-22)25-16-15-24(27(34)29-23-13-5-2-6-14-23)28(30-25)35-18-8-12-21-9-3-1-4-10-21;31-24(32)16-20-7-5-14-30(18-20)23-11-10-22(25(33)28-21-8-2-1-3-9-21)26(29-23)34-15-12-19-6-4-13-27-17-19;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h1,3-4,9-10,15-16,22-23H,2,5-8,11-14,17-20H2,(H,29,34)(H,32,33);4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t22-;20-;18-/m000/s1
InChIKeyFBSWNBQYXNGMAL-XZIOXAHVSA-N
XLogP12.96
TPSA288.17 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001377.78
LogP ≤ 512.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 87522556) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCCc3ccccc3)n2)C1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is FBSWNBQYXNGMAL-XZIOXAHVSA-N. The full InChI is InChI=1S/C28H37N3O4.C26H34N4O4.C24H37N3O4/c32-26(33)19-22-11-7-17-31(20-22)25-16-15-24(27(34)29-23-13-5-2-6-14-23)28(30-25)35-18-8-12-21-9-3-1-4-10-21;31-24(32)16-20-7-5-14-30(18-20)23-11-10-22(25(33)28-21-8-2-1-3-9-21)26(29-23)34-15-12-19-6-4-13-27-17-19;1-17(2)12-14-31-24-20(23(30)25-19-8-4-3-5-9-19)10-11-21(26-24)27-13-6-7-18(16-27)15-22(28)29/h1,3-4,9-10,15-16,22-23H,2,5-8,11-14,17-20H2,(H,29,34)(H,32,33);4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);10-11,17-19H,3-9,12-16H2,1-2H3,(H,25,30)(H,28,29)/t22-;20-;18-/m000/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 1377.78 g/mol, XLogP of 12.96, 28 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-phenylpropoxy)-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87522556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).