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

C29H35N3O2 — CID 44589428

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35N3O2/c33-27(22-30-16-18-31(19-17-30)26-11-5-2-6-12-26)23-34-28-13-14-29-25(20-28)10-7-15-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33H,7,10,15-19,21-23H2
InChIKeyPTRPLYCUYNEQTN-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.20
Rot. Bonds8

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

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (PubChem CID 44589428) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
PubChem CID44589428
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H35N3O2/c33-27(22-30-16-18-31(19-17-30)26-11-5-2-6-12-26)23-34-28-13-14-29-25(20-28)10-7-15-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33H,7,10,15-19,21-23H2
InChIKeyPTRPLYCUYNEQTN-UHFFFAOYSA-N
XLogP4.20
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
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-phenylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol (CID 44589428) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol is OC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
The InChIKey is PTRPLYCUYNEQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c33-27(22-30-16-18-31(19-17-30)26-11-5-2-6-12-26)23-34-28-13-14-29-25(20-28)10-7-15-32(29)21-24-8-3-1-4-9-24/h1-6,8-9,11-14,20,27,33H,7,10,15-19,21-23H2.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol has a molecular weight of 457.62 g/mol, XLogP of 4.20, 8 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-phenylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 44589428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).