1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol

C25H24N2OS — CID 70781851

IUPAC1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCc1cccc2cc(CN3CCC(O)(c4ccccc4)C3)c(-c3cccs3)nc12
InChIInChI=1S/C25H24N2OS/c1-18-7-5-8-19-15-20(24(26-23(18)19)22-11-6-14-29-22)16-27-13-12-25(28,17-27)21-9-3-2-4-10-21/h2-11,14-15,28H,12-13,16-17H2,1H3
InChIKeyUKKRTGBZHHNBIV-UHFFFAOYSA-N
MW400.55 g/mol
LogP5.37
Rot. Bonds4

About 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol

1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol (PubChem CID 70781851) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
PubChem CID70781851
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol
SMILESCc1cccc2cc(CN3CCC(O)(c4ccccc4)C3)c(-c3cccs3)nc12
InChIInChI=1S/C25H24N2OS/c1-18-7-5-8-19-15-20(24(26-23(18)19)22-11-6-14-29-22)16-27-13-12-25(28,17-27)21-9-3-2-4-10-21/h2-11,14-15,28H,12-13,16-17H2,1H3
InChIKeyUKKRTGBZHHNBIV-UHFFFAOYSA-N
XLogP5.37
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol?
The IUPAC name of 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol (CID 70781851) is 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol?
The canonical SMILES for 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol is Cc1cccc2cc(CN3CCC(O)(c4ccccc4)C3)c(-c3cccs3)nc12.
What is the InChIKey of 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol?
The InChIKey is UKKRTGBZHHNBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c1-18-7-5-8-19-15-20(24(26-23(18)19)22-11-6-14-29-22)16-27-13-12-25(28,17-27)21-9-3-2-4-10-21/h2-11,14-15,28H,12-13,16-17H2,1H3.
What are the key properties of 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol?
1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol has a molecular weight of 400.55 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methyl-2-thiophen-2-ylquinolin-3-yl)methyl]-3-phenylpyrrolidin-3-ol is sourced from PubChem (CID 70781851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).