(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol

C29H40N2O2 — CID 98310094

IUPAC(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
SMILESO[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H40N2O2/c32-28(22-33-18-13-27-20-23-11-12-26(27)19-23)21-30-14-16-31(17-15-30)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,23,26-29,32H,11-22H2/t23-,26-,27-,28+/m1/s1
InChIKeyXGYSHEBVTIRMJH-MUUFRUSVSA-N
MW448.65 g/mol
LogP4.60
Rot. Bonds10

About (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol (PubChem CID 98310094) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
PubChem CID98310094
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
SMILESO[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H40N2O2/c32-28(22-33-18-13-27-20-23-11-12-26(27)19-23)21-30-14-16-31(17-15-30)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,23,26-29,32H,11-22H2/t23-,26-,27-,28+/m1/s1
InChIKeyXGYSHEBVTIRMJH-MUUFRUSVSA-N
XLogP4.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124853742
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184986
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
(2S)-1-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184980
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734901
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98734900
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 98768954
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol (CID 98310094) is (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol is O[C@H](COCC[C@@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The InChIKey is XGYSHEBVTIRMJH-MUUFRUSVSA-N. The full InChI is InChI=1S/C29H40N2O2/c32-28(22-33-18-13-27-20-23-11-12-26(27)19-23)21-30-14-16-31(17-15-30)29(24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,23,26-29,32H,11-22H2/t23-,26-,27-,28+/m1/s1.
What are the key properties of (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol has a molecular weight of 448.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol is sourced from PubChem (CID 98310094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).