[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol

C30H32N2O3 — CID 52936831

IUPAC[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol
SMILESOCc1cccc(-c2ccc3ncc(-c4cccc(CO)c4)c(OCC[C@H]4CCCCN4)c3c2)c1
InChIInChI=1S/C30H32N2O3/c33-19-21-5-3-7-23(15-21)24-10-11-29-27(17-24)30(35-14-12-26-9-1-2-13-31-26)28(18-32-29)25-8-4-6-22(16-25)20-34/h3-8,10-11,15-18,26,31,33-34H,1-2,9,12-14,19-20H2/t26-/m1/s1
InChIKeyOOTRQDZCGATELV-AREMUKBSSA-N
MW468.60 g/mol
LogP5.46
Rot. Bonds8

About [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol

[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol (PubChem CID 52936831) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol
PubChem CID52936831
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol
SMILESOCc1cccc(-c2ccc3ncc(-c4cccc(CO)c4)c(OCC[C@H]4CCCCN4)c3c2)c1
InChIInChI=1S/C30H32N2O3/c33-19-21-5-3-7-23(15-21)24-10-11-29-27(17-24)30(35-14-12-26-9-1-2-13-31-26)28(18-32-29)25-8-4-6-22(16-25)20-34/h3-8,10-11,15-18,26,31,33-34H,1-2,9,12-14,19-20H2/t26-/m1/s1
InChIKeyOOTRQDZCGATELV-AREMUKBSSA-N
XLogP5.46
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol?
The IUPAC name of [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol (CID 52936831) is [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol.
What is the SMILES notation for [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol?
The canonical SMILES for [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol is OCc1cccc(-c2ccc3ncc(-c4cccc(CO)c4)c(OCC[C@H]4CCCCN4)c3c2)c1.
What is the InChIKey of [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol?
The InChIKey is OOTRQDZCGATELV-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32N2O3/c33-19-21-5-3-7-23(15-21)24-10-11-29-27(17-24)30(35-14-12-26-9-1-2-13-31-26)28(18-32-29)25-8-4-6-22(16-25)20-34/h3-8,10-11,15-18,26,31,33-34H,1-2,9,12-14,19-20H2/t26-/m1/s1.
What are the key properties of [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol?
[3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol has a molecular weight of 468.60 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-(hydroxymethyl)phenyl]-4-[2-[(2R)-piperidin-2-yl]ethoxy]quinolin-6-yl]phenyl]methanol is sourced from PubChem (CID 52936831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).