4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide

C17H18N4O2 — CID 142580672

IUPAC4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3CCCCC3)ncc(C#N)c2cc1C(N)=O
InChIInChI=1S/C17H18N4O2/c1-23-15-8-13-12(7-14(15)16(19)22)11(9-18)10-20-17(13)21-5-3-2-4-6-21/h7-8,10H,2-6H2,1H3,(H2,19,22)
InChIKeyXYPVUHWPDKQTST-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.20
Rot. Bonds3

About 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide

4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide (PubChem CID 142580672) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
PubChem CID142580672
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide
SMILESCOc1cc2c(N3CCCCC3)ncc(C#N)c2cc1C(N)=O
InChIInChI=1S/C17H18N4O2/c1-23-15-8-13-12(7-14(15)16(19)22)11(9-18)10-20-17(13)21-5-3-2-4-6-21/h7-8,10H,2-6H2,1H3,(H2,19,22)
InChIKeyXYPVUHWPDKQTST-UHFFFAOYSA-N
XLogP2.20
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide?
The IUPAC name of 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide (CID 142580672) is 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide.
What is the SMILES notation for 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide?
The canonical SMILES for 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide is COc1cc2c(N3CCCCC3)ncc(C#N)c2cc1C(N)=O.
What is the InChIKey of 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide?
The InChIKey is XYPVUHWPDKQTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-15-8-13-12(7-14(15)16(19)22)11(9-18)10-20-17(13)21-5-3-2-4-6-21/h7-8,10H,2-6H2,1H3,(H2,19,22).
What are the key properties of 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide?
4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide has a molecular weight of 310.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-7-methoxy-1-piperidin-1-ylisoquinoline-6-carboxamide is sourced from PubChem (CID 142580672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).