(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

C28H31NO2 — CID 54116370

IUPAC(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@@H](c1ccc(CCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2
InChIInChI=1S/C28H31NO2/c30-24-13-14-27-25(19-24)28(26(20-31-27)22-7-3-1-4-8-22)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1
InChIKeyNKPWJJZLXPFKPJ-IXCJQBJRSA-N
MW413.56 g/mol
LogP5.73
Rot. Bonds5

About (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol

(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 54116370) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID54116370
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESOc1ccc2c(c1)[C@@H](c1ccc(CCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2
InChIInChI=1S/C28H31NO2/c30-24-13-14-27-25(19-24)28(26(20-31-27)22-7-3-1-4-8-22)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1
InChIKeyNKPWJJZLXPFKPJ-IXCJQBJRSA-N
XLogP5.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 54116370) is (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is Oc1ccc2c(c1)[C@@H](c1ccc(CCN3CCCCC3)cc1)[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is NKPWJJZLXPFKPJ-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H31NO2/c30-24-13-14-27-25(19-24)28(26(20-31-27)22-7-3-1-4-8-22)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1.
What are the key properties of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol?
(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 413.56 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 54116370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).