(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol

C24H33BrN2O — CID 141205364

IUPAC(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol
SMILESC[C@@]1(C2CC2)CN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C24H33BrN2O/c1-23(20-4-5-20)14-26(15-27(23)13-16-2-6-21(25)7-3-16)22-18-8-17-9-19(22)12-24(28,10-17)11-18/h2-3,6-7,17-20,22,28H,4-5,8-15H2,1H3/t17?,18-,19-,22?,23+,24?/m1/s1
InChIKeyKUINHNYAEAWBRU-CXSWCYNNSA-N
MW445.45 g/mol
LogP4.63
Rot. Bonds4

About (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol

(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol (PubChem CID 141205364) has the molecular formula C24H33BrN2O and a molecular weight of 445.45 g/mol. Its IUPAC name is (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol.

Molecular Properties

Compound Name(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol
PubChem CID141205364
Molecular FormulaC24H33BrN2O
Molecular Weight445.45 g/mol
Exact Mass444.18
IUPAC Name(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol
SMILESC[C@@]1(C2CC2)CN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C24H33BrN2O/c1-23(20-4-5-20)14-26(15-27(23)13-16-2-6-21(25)7-3-16)22-18-8-17-9-19(22)12-24(28,10-17)11-18/h2-3,6-7,17-20,22,28H,4-5,8-15H2,1H3/t17?,18-,19-,22?,23+,24?/m1/s1
InChIKeyKUINHNYAEAWBRU-CXSWCYNNSA-N
XLogP4.63
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)methyl]-5-cyclopropyl-2-ethyl-2,5-dimethylpiperazine
CID 64875981
1-(2-adamantyl)-4-[(4-bromophenyl)methyl]piperazine
CID 22193882
2-cyclopropyl-2,5,5-trimethyl-1-[(4-methylphenyl)methyl]piperazine
CID 64842290
1-(2-bicyclo[2.2.1]heptanyl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366690
2-cyclopropyl-1-[(4-iodophenyl)methyl]-2-methylpiperazine
CID 65491560
(3S,5R)-4-piperidin-1-yladamantan-1-ol;hydrochloride
CID 163325638
1'-(5-hydroxy-2-adamantyl)-3'-methylspiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one
CID 57495538
1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 46185877
1-[(4-bromothiophen-2-yl)methyl]-2-cyclopropyl-2,5,5-trimethylpiperazine
CID 64841899
1-[(4-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 58266760
1-[(4-bromophenyl)methyl]-4-methylpiperidine-3,4-diol
CID 69106342
1-[(4-bromophenyl)methyl]-2,2,5-trimethylpiperazine
CID 64844916

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol?
The IUPAC name of (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol (CID 141205364) is (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol.
What is the SMILES notation for (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol?
The canonical SMILES for (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol is C[C@@]1(C2CC2)CN(C2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CN1Cc1ccc(Br)cc1.
What is the InChIKey of (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol?
The InChIKey is KUINHNYAEAWBRU-CXSWCYNNSA-N. The full InChI is InChI=1S/C24H33BrN2O/c1-23(20-4-5-20)14-26(15-27(23)13-16-2-6-21(25)7-3-16)22-18-8-17-9-19(22)12-24(28,10-17)11-18/h2-3,6-7,17-20,22,28H,4-5,8-15H2,1H3/t17?,18-,19-,22?,23+,24?/m1/s1.
What are the key properties of (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol?
(3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol has a molecular weight of 445.45 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-4-[(4R)-3-[(4-bromophenyl)methyl]-4-cyclopropyl-4-methylimidazolidin-1-yl]adamantan-1-ol is sourced from PubChem (CID 141205364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).