[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol

C27H43N3O — CID 127031249

IUPAC[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
SMILESCNC[C@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](CO)C1
InChIInChI=1S/C27H43N3O/c1-28-18-25(14-21-5-3-2-4-6-21)30-10-9-29(26(19-30)20-31)8-7-27-15-22-11-23(16-27)13-24(12-22)17-27/h2-6,22-26,28,31H,7-20H2,1H3/t22?,23?,24?,25-,26-,27?/m0/s1
InChIKeyZUAVXIUKHUGXLQ-JVLQGOASSA-N
MW425.66 g/mol
LogP3.40
Rot. Bonds9

About [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol

[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol (PubChem CID 127031249) has the molecular formula C27H43N3O and a molecular weight of 425.66 g/mol. Its IUPAC name is [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
PubChem CID127031249
Molecular FormulaC27H43N3O
Molecular Weight425.66 g/mol
Exact Mass425.34
IUPAC Name[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
SMILESCNC[C@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](CO)C1
InChIInChI=1S/C27H43N3O/c1-28-18-25(14-21-5-3-2-4-6-21)30-10-9-29(26(19-30)20-31)8-7-27-15-22-11-23(16-27)13-24(12-22)17-27/h2-6,22-26,28,31H,7-20H2,1H3/t22?,23?,24?,25-,26-,27?/m0/s1
InChIKeyZUAVXIUKHUGXLQ-JVLQGOASSA-N
XLogP3.40
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-[(1-phenylcyclopropyl)methyl]piperazin-2-yl]ethanol
CID 23723051
2-(1-adamantyl)ethyl-[(1S)-1-benzyl-2-[[(1S)-1-(cyclohexylmethyl)-2-(methylamino)ethyl]amino]ethyl]amine
CID 24792594
(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[(1-phenylcyclopropyl)methylamino]-1-propanol
CID 24792596
(2R)-3-[[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]amino]-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-1-propanol
CID 24792599
(2S)-1-[2-(1-adamantyl)ethyl]-2-benzylpiperazine
CID 23641162
(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-propan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
CID 127031511
(2R)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
CID 127053349
(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-(3,3-diphenylpropyl)piperazin-1-yl]-3-(methylamino)propan-1-ol
CID 127030919
(2S)-2-[(3R)-4-[2-(1-adamantyl)ethyl]-3-butan-2-ylpiperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
CID 127030920
[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2R)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol
CID 127031528
(2R)-2-[4-[2-(1-adamantyl)ethyl]piperazin-1-yl]-N-methyl-3-phenylpropan-1-amine
CID 127053350
(2S)-2-[(3R)-3-(cyclohexylmethyl)-4-[2-(4-methylphenyl)ethyl]piperazin-1-yl]-3-(methylamino)propan-1-ol
CID 127053354

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol (CID 127031249) is [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol is CNC[C@H](Cc1ccccc1)N1CCN(CCC23CC4CC(CC(C4)C2)C3)[C@H](CO)C1.
What is the InChIKey of [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol?
The InChIKey is ZUAVXIUKHUGXLQ-JVLQGOASSA-N. The full InChI is InChI=1S/C27H43N3O/c1-28-18-25(14-21-5-3-2-4-6-21)30-10-9-29(26(19-30)20-31)8-7-27-15-22-11-23(16-27)13-24(12-22)17-27/h2-6,22-26,28,31H,7-20H2,1H3/t22?,23?,24?,25-,26-,27?/m0/s1.
What are the key properties of [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol?
[(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol has a molecular weight of 425.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(1-adamantyl)ethyl]-4-[(2S)-1-(methylamino)-3-phenylpropan-2-yl]piperazin-2-yl]methanol is sourced from PubChem (CID 127031249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).