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

C46H63N7O8 — CID 158134846

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)C1
InChIInChI=1S/C26H34N4O4.C20H29N3O4/c31-24(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;1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t20-;14-/m00/s1
InChIKeyFTFLWBUBWCZFMF-QUJONECCSA-N
MW842.05 g/mol
LogP6.70
Rot. Bonds15

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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-methoxy-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 158134846) has the molecular formula C46H63N7O8 and a molecular weight of 842.05 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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-methoxy-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 CID158134846
Molecular FormulaC46H63N7O8
Molecular Weight842.05 g/mol
Exact Mass841.47
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)C1
InChIInChI=1S/C26H34N4O4.C20H29N3O4/c31-24(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;1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t20-;14-/m00/s1
InChIKeyFTFLWBUBWCZFMF-QUJONECCSA-N
XLogP6.70
TPSA196.41 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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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Related Compounds

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(3-methylbutoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24945925
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830693
2-[4-(2-Pyridinylamino)phenoxy]-N-(3-pyridinylmethyl)-3-pyridinecarboxamide
CID 59373926
N-(3-Methylcyclohexyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374014
N-(4-Methylcyclohexyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374053
2-[4-(2-Pyridinylamino)phenoxy]-N-[2-(4-pyridinyl)ethyl]-3-pyridinecarboxamide
CID 59374119
2-[4-(2-Pyridinylamino)phenoxy]-N-[2-(3-pyridinyl)ethyl]-3-pyridinecarboxamide
CID 59374130
N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[4-(pyridin-2-ylamino)phenoxy]pyridine-3-carboxamide
CID 59374139
N-(Cyclohexylmethyl)-2-[4-(2-pyridinylamino)phenoxy]-3-pyridinecarboxamide
CID 59374173
2-[4-(2-Pyridinylamino)phenoxy]-N-[(tetrahydro-2H-pyran-4-yl)methyl]-3-pyridinecarboxamide
CID 67425753
US20230339891, Example 14
CID 169490078
2-[(3S)-1-[6-[(2-chlorophenyl)methoxy]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162643644

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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-methoxy-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 158134846) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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-methoxy-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-methoxy-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 COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.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-methoxy-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 FTFLWBUBWCZFMF-QUJONECCSA-N. The full InChI is InChI=1S/C26H34N4O4.C20H29N3O4/c31-24(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;1-27-20-16(19(26)21-15-7-3-2-4-8-15)9-10-17(22-20)23-11-5-6-14(13-23)12-18(24)25/h4,6,10-11,13,17,20-21H,1-3,5,7-9,12,14-16,18H2,(H,28,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t20-;14-/m00/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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-methoxy-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 842.05 g/mol, XLogP of 6.70, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-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 158134846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).