1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

C29H30ClN3O2 — CID 10624850

IUPAC1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESOC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30ClN3O2/c30-24-13-11-23(12-14-24)29(22-6-2-1-3-7-22)33-18-16-32(17-19-33)20-25(34)21-35-28-10-4-9-27-26(28)8-5-15-31-27/h1-15,25,29,34H,16-21H2
InChIKeyWGNDBFMIYKCGFI-UHFFFAOYSA-N
MW488.03 g/mol
LogP5.04
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol

1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol (PubChem CID 10624850) has the molecular formula C29H30ClN3O2 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
PubChem CID10624850
Molecular FormulaC29H30ClN3O2
Molecular Weight488.03 g/mol
Exact Mass487.20
IUPAC Name1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol
SMILESOC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30ClN3O2/c30-24-13-11-23(12-14-24)29(22-6-2-1-3-7-22)33-18-16-32(17-19-33)20-25(34)21-35-28-10-4-9-27-26(28)8-5-15-31-27/h1-15,25,29,34H,16-21H2
InChIKeyWGNDBFMIYKCGFI-UHFFFAOYSA-N
XLogP5.04
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The IUPAC name of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol (CID 10624850) is 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol is OC(COc1cccc2ncccc12)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
The InChIKey is WGNDBFMIYKCGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O2/c30-24-13-11-23(12-14-24)29(22-6-2-1-3-7-22)33-18-16-32(17-19-33)20-25(34)21-35-28-10-4-9-27-26(28)8-5-15-31-27/h1-15,25,29,34H,16-21H2.
What are the key properties of 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol?
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol has a molecular weight of 488.03 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3-quinolin-5-yloxypropan-2-ol is sourced from PubChem (CID 10624850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).