N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide

C23H34N4O2 — CID 11618212

IUPACN-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide
SMILESCc1ccc(N2CCN(C(C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)CC2)nc1
InChIInChI=1S/C23H34N4O2/c1-15-3-4-20(24-14-15)27-7-5-26(6-8-27)16(2)22(28)25-21-18-9-17-10-19(21)13-23(29,11-17)12-18/h3-4,14,16-19,21,29H,5-13H2,1-2H3,(H,25,28)/t16?,17?,18-,19+,21?,23?
InChIKeyQAOYHBMRKGVHGT-HXBMKVHOSA-N
MW398.55 g/mol
LogP1.96
Rot. Bonds4

About N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide

N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide (PubChem CID 11618212) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide
PubChem CID11618212
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC NameN-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide
SMILESCc1ccc(N2CCN(C(C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)CC2)nc1
InChIInChI=1S/C23H34N4O2/c1-15-3-4-20(24-14-15)27-7-5-26(6-8-27)16(2)22(28)25-21-18-9-17-10-19(21)13-23(29,11-17)12-18/h3-4,14,16-19,21,29H,5-13H2,1-2H3,(H,25,28)/t16?,17?,18-,19+,21?,23?
InChIKeyQAOYHBMRKGVHGT-HXBMKVHOSA-N
XLogP1.96
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide (CID 11618212) is N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide is Cc1ccc(N2CCN(C(C)C(=O)NC3[C@@H]4CC5C[C@H]3CC(O)(C5)C4)CC2)nc1.
What is the InChIKey of N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide?
The InChIKey is QAOYHBMRKGVHGT-HXBMKVHOSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-15-3-4-20(24-14-15)27-7-5-26(6-8-27)16(2)22(28)25-21-18-9-17-10-19(21)13-23(29,11-17)12-18/h3-4,14,16-19,21,29H,5-13H2,1-2H3,(H,25,28)/t16?,17?,18-,19+,21?,23?.
What are the key properties of N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide?
N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide has a molecular weight of 398.55 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-5-hydroxy-2-adamantyl]-2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 11618212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).