2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol

C28H32N2O3 — CID 11744183

IUPAC2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol
SMILESOc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2
InChIKeyGDUBWKFFFZPKRD-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.27
Rot. Bonds7

About 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol

2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol (PubChem CID 11744183) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol
PubChem CID11744183
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol
SMILESOc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2
InChIKeyGDUBWKFFFZPKRD-UHFFFAOYSA-N
XLogP5.27
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol (CID 11744183) is 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol is Oc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol?
The InChIKey is GDUBWKFFFZPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-24-8-5-22(6-9-24)27-13-7-23-19-25(32)10-14-28(23)30(27)20-21-3-11-26(12-4-21)33-18-17-29-15-1-2-16-29/h3-6,8-12,14,19,27,31-32H,1-2,7,13,15-18,20H2.
What are the key properties of 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol?
2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol has a molecular weight of 444.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-ol is sourced from PubChem (CID 11744183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).