2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid

C31H39N3O5 — CID 162652731

IUPAC2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C31H39N3O5/c1-19-5-2-3-7-22(19)18-39-30-25(8-9-26(32-30)34-10-4-6-20(17-34)13-27(35)36)29(37)33-28-23-11-21-12-24(28)16-31(38,14-21)15-23/h2-3,5,7-9,20-21,23-24,28,38H,4,6,10-18H2,1H3,(H,33,37)(H,35,36)/t20-,21?,23?,24?,28?,31?/m0/s1
InChIKeyPEVFGQNTLAXOMT-RXOJBMIKSA-N
MW533.67 g/mol
LogP4.33
Rot. Bonds8

About 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162652731) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162652731
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C31H39N3O5/c1-19-5-2-3-7-22(19)18-39-30-25(8-9-26(32-30)34-10-4-6-20(17-34)13-27(35)36)29(37)33-28-23-11-21-12-24(28)16-31(38,14-21)15-23/h2-3,5,7-9,20-21,23-24,28,38H,4,6,10-18H2,1H3,(H,33,37)(H,35,36)/t20-,21?,23?,24?,28?,31?/m0/s1
InChIKeyPEVFGQNTLAXOMT-RXOJBMIKSA-N
XLogP4.33
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162652731) is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is Cc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is PEVFGQNTLAXOMT-RXOJBMIKSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-19-5-2-3-7-22(19)18-39-30-25(8-9-26(32-30)34-10-4-6-20(17-34)13-27(35)36)29(37)33-28-23-11-21-12-24(28)16-31(38,14-21)15-23/h2-3,5,7-9,20-21,23-24,28,38H,4,6,10-18H2,1H3,(H,33,37)(H,35,36)/t20-,21?,23?,24?,28?,31?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162652731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).