(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

C25H40N2O3 — CID 98587963

IUPAC(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1
InChIInChI=1S/C25H40N2O3/c1-24(2)19-9-11-25(24,3)23(17-19)30-16-10-20(28)18-26-12-14-27(15-13-26)21-7-5-6-8-22(21)29-4/h5-8,19-20,23,28H,9-18H2,1-4H3/t19-,20+,23-,25-/m1/s1
InChIKeyJRQXNTBMVRMIHL-KAQDMCDHSA-N
MW416.61 g/mol
LogP3.80
Rot. Bonds8

About (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol

(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (PubChem CID 98587963) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
PubChem CID98587963
Molecular FormulaC25H40N2O3
Molecular Weight416.61 g/mol
Exact Mass416.30
IUPAC Name(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
SMILESCOc1ccccc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1
InChIInChI=1S/C25H40N2O3/c1-24(2)19-9-11-25(24,3)23(17-19)30-16-10-20(28)18-26-12-14-27(15-13-26)21-7-5-6-8-22(21)29-4/h5-8,19-20,23,28H,9-18H2,1-4H3/t19-,20+,23-,25-/m1/s1
InChIKeyJRQXNTBMVRMIHL-KAQDMCDHSA-N
XLogP3.80
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol with MolForge

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Related Compounds

(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
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 98587935
1-(4-benzylpiperazin-1-yl)-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]butan-2-ol
CID 56724982
(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
(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
(2S)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol
CID 51680159
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
(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
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol (CID 98587963) is (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is COc1ccccc1N1CCN(C[C@@H](O)CCO[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CC1.
What is the InChIKey of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
The InChIKey is JRQXNTBMVRMIHL-KAQDMCDHSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-24(2)19-9-11-25(24,3)23(17-19)30-16-10-20(28)18-26-12-14-27(15-13-26)21-7-5-6-8-22(21)29-4/h5-8,19-20,23,28H,9-18H2,1-4H3/t19-,20+,23-,25-/m1/s1.
What are the key properties of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol?
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol has a molecular weight of 416.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butan-2-ol is sourced from PubChem (CID 98587963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).