(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride

C23H31Cl2IN2O — CID 52949024

IUPAC(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29IN2O.2ClH/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19;;/h1-8,15,20,22-23,27H,9-14,16-17H2;2*1H/t22-,23-;;/m1../s1
InChIKeyGUAHBLYHKWROPG-TVLOEWINSA-N
MW549.32 g/mol
LogP4.95
Rot. Bonds4

About (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride

(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride (PubChem CID 52949024) has the molecular formula C23H31Cl2IN2O and a molecular weight of 549.32 g/mol. Its IUPAC name is (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride.

Molecular Properties

Compound Name(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
PubChem CID52949024
Molecular FormulaC23H31Cl2IN2O
Molecular Weight549.32 g/mol
Exact Mass548.09
IUPAC Name(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride
SMILESCl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C23H29IN2O.2ClH/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19;;/h1-8,15,20,22-23,27H,9-14,16-17H2;2*1H/t22-,23-;;/m1../s1
InChIKeyGUAHBLYHKWROPG-TVLOEWINSA-N
XLogP4.95
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.32
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-[(3-methylphenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 10451433
(3R,4R)-1-(3-iodophenyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 56669479
(3R,4R)-1-[(3-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
CID 11743349
1-[(3-iodophenyl)methyl]-6-(4-phenylpiperidin-1-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-7-ol
CID 57226664
(3R,4R)-1-[(4-bromophenyl)methyl]-4-(4-phenylpiperidin-1-yl)piperidin-3-ol
CID 10410357
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
trans-(1R,2R)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
CID 659840
[(3S,4R)-1-benzyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-3-yl]-(3-phenylphenyl)methanone
CID 102020312
(3R,4R)-1-benzyl-4-phenylpiperidin-3-ol
CID 54282589
2-chloro-4-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82986596
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
[3-[(3-phenylazetidin-1-yl)methyl]phenyl]methanol
CID 104549638

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride?
The IUPAC name of (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride (CID 52949024) is (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride.
What is the SMILES notation for (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride?
The canonical SMILES for (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride is Cl.Cl.O[C@@H]1CCN(Cc2cccc(I)c2)C[C@H]1N1CCC(c2ccccc2)CC1.
What is the InChIKey of (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride?
The InChIKey is GUAHBLYHKWROPG-TVLOEWINSA-N. The full InChI is InChI=1S/C23H29IN2O.2ClH/c24-21-8-4-5-18(15-21)16-25-12-11-23(27)22(17-25)26-13-9-20(10-14-26)19-6-2-1-3-7-19;;/h1-8,15,20,22-23,27H,9-14,16-17H2;2*1H/t22-,23-;;/m1../s1.
What are the key properties of (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride?
(3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride has a molecular weight of 549.32 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol;dihydrochloride is sourced from PubChem (CID 52949024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).