5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

C25H30N2O2 — CID 77108439

IUPAC5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCC(C)c1ccc(COCc2cc(CN3CCCC3)c(O)c3ncccc23)cc1
InChIInChI=1S/C25H30N2O2/c1-18(2)20-9-7-19(8-10-20)16-29-17-22-14-21(15-27-12-3-4-13-27)25(28)24-23(22)6-5-11-26-24/h5-11,14,18,28H,3-4,12-13,15-17H2,1-2H3
InChIKeyNNIPSBLMEGJOFO-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.38
Rot. Bonds7

About 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol

5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (PubChem CID 77108439) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
PubChem CID77108439
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
SMILESCC(C)c1ccc(COCc2cc(CN3CCCC3)c(O)c3ncccc23)cc1
InChIInChI=1S/C25H30N2O2/c1-18(2)20-9-7-19(8-10-20)16-29-17-22-14-21(15-27-12-3-4-13-27)25(28)24-23(22)6-5-11-26-24/h5-11,14,18,28H,3-4,12-13,15-17H2,1-2H3
InChIKeyNNIPSBLMEGJOFO-UHFFFAOYSA-N
XLogP5.38
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The IUPAC name of 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol (CID 77108439) is 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is CC(C)c1ccc(COCc2cc(CN3CCCC3)c(O)c3ncccc23)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
The InChIKey is NNIPSBLMEGJOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-18(2)20-9-7-19(8-10-20)16-29-17-22-14-21(15-27-12-3-4-13-27)25(28)24-23(22)6-5-11-26-24/h5-11,14,18,28H,3-4,12-13,15-17H2,1-2H3.
What are the key properties of 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol?
5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol has a molecular weight of 390.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenyl)methoxymethyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol is sourced from PubChem (CID 77108439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).