(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol

C34H31BrN2O — CID 122423253

IUPAC(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol
SMILESO[C@@H](c1cc(Br)nc2ccccc12)[C@H]1CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31BrN2O/c35-32-24-29(28-20-10-11-21-30(28)36-32)33(38)31-22-12-13-23-37(31)34(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-11,14-21,24,31,33,38H,12-13,22-23H2/t31-,33+/m1/s1
InChIKeyAQVCROCQEAPDBC-VTIYRKAUSA-N
MW563.54 g/mol
LogP7.88
Rot. Bonds6

About (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol

(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol (PubChem CID 122423253) has the molecular formula C34H31BrN2O and a molecular weight of 563.54 g/mol. Its IUPAC name is (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol
PubChem CID122423253
Molecular FormulaC34H31BrN2O
Molecular Weight563.54 g/mol
Exact Mass562.16
IUPAC Name(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol
SMILESO[C@@H](c1cc(Br)nc2ccccc12)[C@H]1CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31BrN2O/c35-32-24-29(28-20-10-11-21-30(28)36-32)33(38)31-22-12-13-23-37(31)34(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-11,14-21,24,31,33,38H,12-13,22-23H2/t31-,33+/m1/s1
InChIKeyAQVCROCQEAPDBC-VTIYRKAUSA-N
XLogP7.88
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol?
The IUPAC name of (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol (CID 122423253) is (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol.
What is the SMILES notation for (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol?
The canonical SMILES for (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol is O[C@@H](c1cc(Br)nc2ccccc12)[C@H]1CCCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol?
The InChIKey is AQVCROCQEAPDBC-VTIYRKAUSA-N. The full InChI is InChI=1S/C34H31BrN2O/c35-32-24-29(28-20-10-11-21-30(28)36-32)33(38)31-22-12-13-23-37(31)34(25-14-4-1-5-15-25,26-16-6-2-7-17-26)27-18-8-3-9-19-27/h1-11,14-21,24,31,33,38H,12-13,22-23H2/t31-,33+/m1/s1.
What are the key properties of (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol?
(S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol has a molecular weight of 563.54 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromoquinolin-4-yl)-[(2R)-1-tritylpiperidin-2-yl]methanol is sourced from PubChem (CID 122423253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).