8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one

C27H22N2O2S — CID 44562591

IUPAC8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one
SMILESO=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4cccc5cnccc45)s3)cccc12
InChIInChI=1S/C27H22N2O2S/c30-23-16-26(29-14-2-1-3-15-29)31-27-21(23)8-5-9-22(27)25-11-10-24(32-25)20-7-4-6-18-17-28-13-12-19(18)20/h4-13,16-17H,1-3,14-15H2
InChIKeyKOYMWZRUEVLCLS-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.73
Rot. Bonds3

About 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one

8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one (PubChem CID 44562591) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one.

Molecular Properties

Compound Name8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one
PubChem CID44562591
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC Name8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one
SMILESO=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4cccc5cnccc45)s3)cccc12
InChIInChI=1S/C27H22N2O2S/c30-23-16-26(29-14-2-1-3-15-29)31-27-21(23)8-5-9-22(27)25-11-10-24(32-25)20-7-4-6-18-17-28-13-12-19(18)20/h4-13,16-17H,1-3,14-15H2
InChIKeyKOYMWZRUEVLCLS-UHFFFAOYSA-N
XLogP6.73
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one?
The IUPAC name of 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one (CID 44562591) is 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one.
What is the SMILES notation for 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one?
The canonical SMILES for 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one is O=c1cc(N2CCCCC2)oc2c(-c3ccc(-c4cccc5cnccc45)s3)cccc12.
What is the InChIKey of 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one?
The InChIKey is KOYMWZRUEVLCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c30-23-16-26(29-14-2-1-3-15-29)31-27-21(23)8-5-9-22(27)25-11-10-24(32-25)20-7-4-6-18-17-28-13-12-19(18)20/h4-13,16-17H,1-3,14-15H2.
What are the key properties of 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one?
8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one has a molecular weight of 438.55 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-isoquinolin-5-ylthiophen-2-yl)-2-piperidin-1-ylchromen-4-one is sourced from PubChem (CID 44562591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).