1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone

C30H31N3O3 — CID 10345131

IUPAC1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1
InChIInChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m1/s1
InChIKeyKLWUUPVJTLHYIM-RUZDIDTESA-N
MW481.60 g/mol
LogP3.95
Rot. Bonds8

About 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone

1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone (PubChem CID 10345131) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone
PubChem CID10345131
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1
InChIInChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m1/s1
InChIKeyKLWUUPVJTLHYIM-RUZDIDTESA-N
XLogP3.95
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone (CID 10345131) is 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCN(C[C@@H](O)COc2cccc3ncccc23)CC1.
What is the InChIKey of 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone?
The InChIKey is KLWUUPVJTLHYIM-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2/t25-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone?
1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone has a molecular weight of 481.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-hydroxy-3-quinolin-5-yloxypropyl]piperazin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 10345131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).