4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid

C25H34N4O5 — CID 140613336

IUPAC4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)CCC(=O)O)CCN1c1cccc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)n1
InChIInChI=1S/C25H34N4O5/c1-15-14-28(21(30)5-6-22(31)32)7-8-29(15)20-4-2-3-19(26-20)24(33)27-23-17-9-16-10-18(23)13-25(34,11-16)12-17/h2-4,15-18,23,34H,5-14H2,1H3,(H,27,33)(H,31,32)/t15-,16?,17-,18-,23?,25?/m1/s1
InChIKeyILKJJGCRXNPUFR-HLYNNTPCSA-N
MW470.57 g/mol
LogP1.65
Rot. Bonds6

About 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid

4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid (PubChem CID 140613336) has the molecular formula C25H34N4O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid
PubChem CID140613336
Molecular FormulaC25H34N4O5
Molecular Weight470.57 g/mol
Exact Mass470.25
IUPAC Name4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid
SMILESC[C@@H]1CN(C(=O)CCC(=O)O)CCN1c1cccc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)n1
InChIInChI=1S/C25H34N4O5/c1-15-14-28(21(30)5-6-22(31)32)7-8-29(15)20-4-2-3-19(26-20)24(33)27-23-17-9-16-10-18(23)13-25(34,11-16)12-17/h2-4,15-18,23,34H,5-14H2,1H3,(H,27,33)(H,31,32)/t15-,16?,17-,18-,23?,25?/m1/s1
InChIKeyILKJJGCRXNPUFR-HLYNNTPCSA-N
XLogP1.65
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

6-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 67468478
N-(5-hydroxy-2-adamantyl)-6-(2-methyl-4-piperidin-4-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 67467861
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide
CID 67468040
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 67463119
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468551
6-[(2R)-4-[4-(2-aminopropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468039
6-[4-(5-carbamoyl-2-pyridinyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67464213
N-(5-hydroxy-2-adamantyl)-6-[4-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 67468869
6-[4-(4-carbamoyl-2-chlorophenyl)-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67467883
N-(5-hydroxy-2-adamantyl)-6-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 67466819
ethyl 2-[2-chloro-4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]phenoxy]acetate
CID 140613331

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid (CID 140613336) is 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid is C[C@@H]1CN(C(=O)CCC(=O)O)CCN1c1cccc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)n1.
What is the InChIKey of 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is ILKJJGCRXNPUFR-HLYNNTPCSA-N. The full InChI is InChI=1S/C25H34N4O5/c1-15-14-28(21(30)5-6-22(31)32)7-8-29(15)20-4-2-3-19(26-20)24(33)27-23-17-9-16-10-18(23)13-25(34,11-16)12-17/h2-4,15-18,23,34H,5-14H2,1H3,(H,27,33)(H,31,32)/t15-,16?,17-,18-,23?,25?/m1/s1.
What are the key properties of 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid?
4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 470.57 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4-[6-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 140613336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).