5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol

C45H49N3O4 — CID 159470539

IUPAC5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol
SMILESCC(NCc1ccc(OCc2ccccc2)cc1)C(O)c1ccccc1.Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12
InChIInChI=1S/C23H25NO2.C22H24N2O2/c1-18(23(25)21-10-6-3-7-11-21)24-16-19-12-14-22(15-13-19)26-17-20-8-4-2-5-9-20;25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h2-15,18,23-25H,16-17H2,1H3;1-3,6-10,13,25H,4-5,11-12,14-16H2
InChIKeyLVSZCCZWJCWUMI-UHFFFAOYSA-N
MW695.90 g/mol
LogP8.73
Rot. Bonds14

About 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol

5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol (PubChem CID 159470539) has the molecular formula C45H49N3O4 and a molecular weight of 695.90 g/mol. Its IUPAC name is 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol
PubChem CID159470539
Molecular FormulaC45H49N3O4
Molecular Weight695.90 g/mol
Exact Mass695.37
IUPAC Name5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol
SMILESCC(NCc1ccc(OCc2ccccc2)cc1)C(O)c1ccccc1.Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12
InChIInChI=1S/C23H25NO2.C22H24N2O2/c1-18(23(25)21-10-6-3-7-11-21)24-16-19-12-14-22(15-13-19)26-17-20-8-4-2-5-9-20;25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h2-15,18,23-25H,16-17H2,1H3;1-3,6-10,13,25H,4-5,11-12,14-16H2
InChIKeyLVSZCCZWJCWUMI-UHFFFAOYSA-N
XLogP8.73
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol (CID 159470539) is 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol is CC(NCc1ccc(OCc2ccccc2)cc1)C(O)c1ccccc1.Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12.
What is the InChIKey of 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol?
The InChIKey is LVSZCCZWJCWUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2.C22H24N2O2/c1-18(23(25)21-10-6-3-7-11-21)24-16-19-12-14-22(15-13-19)26-17-20-8-4-2-5-9-20;25-22-18(14-24-11-4-5-12-24)13-19(20-9-6-10-23-21(20)22)16-26-15-17-7-2-1-3-8-17/h2-15,18,23-25H,16-17H2,1H3;1-3,6-10,13,25H,4-5,11-12,14-16H2.
What are the key properties of 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol?
5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol has a molecular weight of 695.90 g/mol, XLogP of 8.73, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylmethoxymethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol;1-phenyl-2-[(4-phenylmethoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 159470539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).