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

C26H35N3O4 — CID 67236933

IUPAC2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CC3)n2)CCCNC1
InChIInChI=1S/C26H35N3O4/c30-21(31)13-25(6-1-7-27-14-25)20-5-4-19(23(28-20)16-2-3-16)24(32)29-22-17-8-15-9-18(22)12-26(33,10-15)11-17/h4-5,15-18,22,27,33H,1-3,6-14H2,(H,29,32)(H,30,31)/t15?,17?,18?,22?,25-,26?/m0/s1
InChIKeyIKAUVGBRLXOQKP-ZCZRZSFISA-N
MW453.58 g/mol
LogP2.72
Rot. Bonds6

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

2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67236933) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67236933
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CC3)n2)CCCNC1
InChIInChI=1S/C26H35N3O4/c30-21(31)13-25(6-1-7-27-14-25)20-5-4-19(23(28-20)16-2-3-16)24(32)29-22-17-8-15-9-18(22)12-26(33,10-15)11-17/h4-5,15-18,22,27,33H,1-3,6-14H2,(H,29,32)(H,30,31)/t15?,17?,18?,22?,25-,26?/m0/s1
InChIKeyIKAUVGBRLXOQKP-ZCZRZSFISA-N
XLogP2.72
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67236933) is 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@]1(c2ccc(C(=O)NC3C4CC5CC3CC(O)(C5)C4)c(C3CC3)n2)CCCNC1.
What is the InChIKey of 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IKAUVGBRLXOQKP-ZCZRZSFISA-N. The full InChI is InChI=1S/C26H35N3O4/c30-21(31)13-25(6-1-7-27-14-25)20-5-4-19(23(28-20)16-2-3-16)24(32)29-22-17-8-15-9-18(22)12-26(33,10-15)11-17/h4-5,15-18,22,27,33H,1-3,6-14H2,(H,29,32)(H,30,31)/t15?,17?,18?,22?,25-,26?/m0/s1.
What are the key properties of 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 453.58 g/mol, XLogP of 2.72, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[6-cyclopropyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67236933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).