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

C30H37N3O3 — CID 44589402

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1
InChIInChI=1S/C30H37N3O3/c1-35-30-12-6-5-11-29(30)32-18-16-31(17-19-32)22-26(34)23-36-27-13-14-28-25(20-27)10-7-15-33(28)21-24-8-3-2-4-9-24/h2-6,8-9,11-14,20,26,34H,7,10,15-19,21-23H2,1H3
InChIKeyIGYMVHWPMKKMNE-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.21
Rot. Bonds9

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

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 44589402) has the molecular formula C30H37N3O3 and a molecular weight of 487.64 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID44589402
Molecular FormulaC30H37N3O3
Molecular Weight487.64 g/mol
Exact Mass487.28
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1
InChIInChI=1S/C30H37N3O3/c1-35-30-12-6-5-11-29(30)32-18-16-31(17-19-32)22-26(34)23-36-27-13-14-28-25(20-27)10-7-15-33(28)21-24-8-3-2-4-9-24/h2-6,8-9,11-14,20,26,34H,7,10,15-19,21-23H2,1H3
InChIKeyIGYMVHWPMKKMNE-UHFFFAOYSA-N
XLogP4.21
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 44589402) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccccc1N1CCN(CC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is IGYMVHWPMKKMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3/c1-35-30-12-6-5-11-29(30)32-18-16-31(17-19-32)22-26(34)23-36-27-13-14-28-25(20-27)10-7-15-33(28)21-24-8-3-2-4-9-24/h2-6,8-9,11-14,20,26,34H,7,10,15-19,21-23H2,1H3.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 487.64 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 44589402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).