2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid

C26H35N3O3 — CID 59830696

IUPAC2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(C3CC3)n2)C1
InChIInChI=1S/C26H35N3O3/c30-23(31)13-15-2-1-7-29(14-15)22-6-5-21(25(27-22)18-3-4-18)26(32)28-24-19-9-16-8-17(11-19)12-20(24)10-16/h5-6,15-20,24H,1-4,7-14H2,(H,28,32)(H,30,31)/t15-,16?,17?,19?,20?,24?/m0/s1
InChIKeyILXOSLRUYLNORZ-QVISQJLHSA-N
MW437.58 g/mol
LogP4.20
Rot. Bonds6

About 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830696) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID59830696
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(C3CC3)n2)C1
InChIInChI=1S/C26H35N3O3/c30-23(31)13-15-2-1-7-29(14-15)22-6-5-21(25(27-22)18-3-4-18)26(32)28-24-19-9-16-8-17(11-19)12-20(24)10-16/h5-6,15-20,24H,1-4,7-14H2,(H,28,32)(H,30,31)/t15-,16?,17?,19?,20?,24?/m0/s1
InChIKeyILXOSLRUYLNORZ-QVISQJLHSA-N
XLogP4.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
CID 87501682
2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67231939
2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851216
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
2-[1-[6-[2-(4-chlorophenyl)ethylamino]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 71101569
2-[1-[5-(cyclohexylcarbamoyl)-6-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 72572944

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830696) is 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(C3CC3)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ILXOSLRUYLNORZ-QVISQJLHSA-N. The full InChI is InChI=1S/C26H35N3O3/c30-23(31)13-15-2-1-7-29(14-15)22-6-5-21(25(27-22)18-3-4-18)26(32)28-24-19-9-16-8-17(11-19)12-20(24)10-16/h5-6,15-20,24H,1-4,7-14H2,(H,28,32)(H,30,31)/t15-,16?,17?,19?,20?,24?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 437.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).