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

C46H63N7O8 — CID 67231897

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[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@@]1(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)CCCNC1
InChIInChI=1S/C26H34N4O4.C20H29N3O4/c31-23(32)16-26(12-5-14-28-18-26)22-10-9-21(24(33)29-20-7-2-1-3-8-20)25(30-22)34-15-11-19-6-4-13-27-17-19;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/h4,6,9-10,13,17,20,28H,1-3,5,7-8,11-12,14-16,18H2,(H,29,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t26-;14-/m00/s1
InChIKeyLAFNDLDMZYILNU-GUFLGRAWSA-N
MW842.05 g/mol
LogP6.10
Rot. Bonds15

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[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)-3-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67231897) 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)-3-[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)-3-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67231897
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)-3-[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@@]1(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)CCCNC1
InChIInChI=1S/C26H34N4O4.C20H29N3O4/c31-23(32)16-26(12-5-14-28-18-26)22-10-9-21(24(33)29-20-7-2-1-3-8-20)25(30-22)34-15-11-19-6-4-13-27-17-19;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/h4,6,9-10,13,17,20,28H,1-3,5,7-8,11-12,14-16,18H2,(H,29,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t26-;14-/m00/s1
InChIKeyLAFNDLDMZYILNU-GUFLGRAWSA-N
XLogP6.10
TPSA205.20 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.05
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[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-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[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)-3-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67231897) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[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)-3-[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)-3-[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@@]1(c2ccc(C(=O)NC3CCCCC3)c(OCCc3cccnc3)n2)CCCNC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-methoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is LAFNDLDMZYILNU-GUFLGRAWSA-N. The full InChI is InChI=1S/C26H34N4O4.C20H29N3O4/c31-23(32)16-26(12-5-14-28-18-26)22-10-9-21(24(33)29-20-7-2-1-3-8-20)25(30-22)34-15-11-19-6-4-13-27-17-19;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/h4,6,9-10,13,17,20,28H,1-3,5,7-8,11-12,14-16,18H2,(H,29,33)(H,31,32);9-10,14-15H,2-8,11-13H2,1H3,(H,21,26)(H,24,25)/t26-;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)-3-[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)-3-[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 6.10, 15 rotatable bonds, 5 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)-3-[5-(cyclohexylcarbamoyl)-6-(2-pyridin-3-ylethoxy)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67231897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).