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

C30H37N3O2 — CID 44589181

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37N3O2/c34-28(23-32-18-16-31(17-19-32)21-25-8-3-1-4-9-25)24-35-29-13-14-30-27(20-29)12-7-15-33(30)22-26-10-5-2-6-11-26/h1-6,8-11,13-14,20,28,34H,7,12,15-19,21-24H2
InChIKeyKLXGCMVWINSWCC-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.20
Rot. Bonds9

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

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol (PubChem CID 44589181) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol
PubChem CID44589181
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H37N3O2/c34-28(23-32-18-16-31(17-19-32)21-25-8-3-1-4-9-25)24-35-29-13-14-30-27(20-29)12-7-15-33(30)22-26-10-5-2-6-11-26/h1-6,8-11,13-14,20,28,34H,7,12,15-19,21-24H2
InChIKeyKLXGCMVWINSWCC-UHFFFAOYSA-N
XLogP4.20
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.20
H-Bond Donors ≤ 51
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-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol (CID 44589181) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol is OC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol?
The InChIKey is KLXGCMVWINSWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c34-28(23-32-18-16-31(17-19-32)21-25-8-3-1-4-9-25)24-35-29-13-14-30-27(20-29)12-7-15-33(30)22-26-10-5-2-6-11-26/h1-6,8-11,13-14,20,28,34H,7,12,15-19,21-24H2.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol has a molecular weight of 471.65 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-benzylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 44589181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).