6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile

C25H24N4O3 — CID 166850736

IUPAC6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC(COc3coc(CN4CCc5ccccc5C4)cc3=O)C2)nc1
InChIInChI=1S/C25H24N4O3/c26-10-18-5-6-25(27-11-18)29-12-19(13-29)16-32-24-17-31-22(9-23(24)30)15-28-8-7-20-3-1-2-4-21(20)14-28/h1-6,9,11,17,19H,7-8,12-16H2
InChIKeyVDCAWELTQHDNAW-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.98
Rot. Bonds6

About 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile

6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 166850736) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile
PubChem CID166850736
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC(COc3coc(CN4CCc5ccccc5C4)cc3=O)C2)nc1
InChIInChI=1S/C25H24N4O3/c26-10-18-5-6-25(27-11-18)29-12-19(13-29)16-32-24-17-31-22(9-23(24)30)15-28-8-7-20-3-1-2-4-21(20)14-28/h1-6,9,11,17,19H,7-8,12-16H2
InChIKeyVDCAWELTQHDNAW-UHFFFAOYSA-N
XLogP2.98
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile (CID 166850736) is 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CC(COc3coc(CN4CCc5ccccc5C4)cc3=O)C2)nc1.
What is the InChIKey of 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is VDCAWELTQHDNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c26-10-18-5-6-25(27-11-18)29-12-19(13-29)16-32-24-17-31-22(9-23(24)30)15-28-8-7-20-3-1-2-4-21(20)14-28/h1-6,9,11,17,19H,7-8,12-16H2.
What are the key properties of 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile?
6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166850736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).