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

C27H35N3O5 — CID 162671602

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O5/c1-34-23-12-6-5-9-20(23)18-35-27-22(26(33)28-21-10-3-2-4-11-21)13-14-24(29-27)30-15-7-8-19(17-30)16-25(31)32/h5-6,9,12-14,19,21H,2-4,7-8,10-11,15-18H2,1H3,(H,28,33)(H,31,32)/t19-/m0/s1
InChIKeyMRUXEWKQWVKGBG-IBGZPJMESA-N
MW481.59 g/mol
LogP4.42
Rot. Bonds9

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162671602) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162671602
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCOc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O5/c1-34-23-12-6-5-9-20(23)18-35-27-22(26(33)28-21-10-3-2-4-11-21)13-14-24(29-27)30-15-7-8-19(17-30)16-25(31)32/h5-6,9,12-14,19,21H,2-4,7-8,10-11,15-18H2,1H3,(H,28,33)(H,31,32)/t19-/m0/s1
InChIKeyMRUXEWKQWVKGBG-IBGZPJMESA-N
XLogP4.42
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162671602) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is COc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is MRUXEWKQWVKGBG-IBGZPJMESA-N. The full InChI is InChI=1S/C27H35N3O5/c1-34-23-12-6-5-9-20(23)18-35-27-22(26(33)28-21-10-3-2-4-11-21)13-14-24(29-27)30-15-7-8-19(17-30)16-25(31)32/h5-6,9,12-14,19,21H,2-4,7-8,10-11,15-18H2,1H3,(H,28,33)(H,31,32)/t19-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 481.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methoxyphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162671602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).