(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C23H35ClN2O2 — CID 51696296

IUPAC(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C23H35ClN2O2/c1-22(2)17-7-8-23(22,3)21(13-17)28-16-20(27)15-25-9-11-26(12-10-25)19-6-4-5-18(24)14-19/h4-6,14,17,20-21,27H,7-13,15-16H2,1-3H3/t17-,20-,21-,23+/m1/s1
InChIKeyBPFFYMYJLQEEOZ-TUUKDFBESA-N
MW407.00 g/mol
LogP4.05
Rot. Bonds6

About (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 51696296) has the molecular formula C23H35ClN2O2 and a molecular weight of 407.00 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID51696296
Molecular FormulaC23H35ClN2O2
Molecular Weight407.00 g/mol
Exact Mass406.24
IUPAC Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C23H35ClN2O2/c1-22(2)17-7-8-23(22,3)21(13-17)28-16-20(27)15-25-9-11-26(12-10-25)19-6-4-5-18(24)14-19/h4-6,14,17,20-21,27H,7-13,15-16H2,1-3H3/t17-,20-,21-,23+/m1/s1
InChIKeyBPFFYMYJLQEEOZ-TUUKDFBESA-N
XLogP4.05
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.00
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680168
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124827349
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100896822
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760558
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 51696292
(2R)-1-(4-phenylpiperazin-1-yl)-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 100895574
(2R)-1-(4-ethylpiperazin-1-yl)-3-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124760850
(2S)-1-(azepan-1-yl)-3-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100802838
(2S)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 125027344
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1325518
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1S,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 42584575
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(1R,2R)-2-methylcyclopentyl]oxypropan-2-ol
CID 41435362

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 51696296) is (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN1CCN(c3cccc(Cl)c3)CC1)C2.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is BPFFYMYJLQEEOZ-TUUKDFBESA-N. The full InChI is InChI=1S/C23H35ClN2O2/c1-22(2)17-7-8-23(22,3)21(13-17)28-16-20(27)15-25-9-11-26(12-10-25)19-6-4-5-18(24)14-19/h4-6,14,17,20-21,27H,7-13,15-16H2,1-3H3/t17-,20-,21-,23+/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 407.00 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 51696296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).