1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol

C30H36N2O3 — CID 44589403

IUPAC1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C30H36N2O3/c33-27(22-31-18-15-30(34,16-19-31)26-11-5-2-6-12-26)23-35-28-13-14-29-25(20-28)10-7-17-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33-34H,7,10,15-19,21-23H2
InChIKeyBVBFHGISYWFZNU-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.36
Rot. Bonds8

About 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol

1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol (PubChem CID 44589403) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol
PubChem CID44589403
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC Name1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C30H36N2O3/c33-27(22-31-18-15-30(34,16-19-31)26-11-5-2-6-12-26)23-35-28-13-14-29-25(20-28)10-7-17-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33-34H,7,10,15-19,21-23H2
InChIKeyBVBFHGISYWFZNU-UHFFFAOYSA-N
XLogP4.36
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol (CID 44589403) is 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol is OC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol?
The InChIKey is BVBFHGISYWFZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c33-27(22-31-18-15-30(34,16-19-31)26-11-5-2-6-12-26)23-35-28-13-14-29-25(20-28)10-7-17-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33-34H,7,10,15-19,21-23H2.
What are the key properties of 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol?
1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol has a molecular weight of 472.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-2-hydroxypropyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 44589403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).