6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile

C25H27N5O2S — CID 46835136

IUPAC6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
InChIInChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3
InChIKeyNKXJSCXEAVZSMF-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.75
Rot. Bonds7

About 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile

6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile (PubChem CID 46835136) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile
PubChem CID46835136
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile
SMILESCOc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
InChIInChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3
InChIKeyNKXJSCXEAVZSMF-UHFFFAOYSA-N
XLogP3.75
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile?
The IUPAC name of 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile (CID 46835136) is 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile.
What is the SMILES notation for 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile?
The canonical SMILES for 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile is COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1.
What is the InChIKey of 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile?
The InChIKey is NKXJSCXEAVZSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-31-20-2-3-23-22(11-20)21(17(12-26)13-29-23)6-9-30-7-4-18(5-8-30)27-14-19-10-25-24(15-28-19)32-16-33-25/h2-3,10-11,13,15,18,27H,4-9,14,16H2,1H3.
What are the key properties of 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile?
6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile has a molecular weight of 461.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[2-[4-([1,3]oxathiolo[5,4-c]pyridin-6-ylmethylamino)piperidin-1-yl]ethyl]quinoline-3-carbonitrile is sourced from PubChem (CID 46835136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).