1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

C19H17N3O2 — CID 14209099

IUPAC1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(C(=O)C3CC3)[nH]c1=O)CC(c1ccncc1)CC2
InChIInChI=1S/C19H17N3O2/c20-10-16-14-4-3-13(11-5-7-21-8-6-11)9-15(14)17(22-19(16)24)18(23)12-1-2-12/h5-8,12-13H,1-4,9H2,(H,22,24)
InChIKeyXONSNUFHODKNEE-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.51
Rot. Bonds3

About 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile

1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (PubChem CID 14209099) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
PubChem CID14209099
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c2c(c(C(=O)C3CC3)[nH]c1=O)CC(c1ccncc1)CC2
InChIInChI=1S/C19H17N3O2/c20-10-16-14-4-3-13(11-5-7-21-8-6-11)9-15(14)17(22-19(16)24)18(23)12-1-2-12/h5-8,12-13H,1-4,9H2,(H,22,24)
InChIKeyXONSNUFHODKNEE-UHFFFAOYSA-N
XLogP2.51
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile (CID 14209099) is 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is N#Cc1c2c(c(C(=O)C3CC3)[nH]c1=O)CC(c1ccncc1)CC2.
What is the InChIKey of 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
The InChIKey is XONSNUFHODKNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-10-16-14-4-3-13(11-5-7-21-8-6-11)9-15(14)17(22-19(16)24)18(23)12-1-2-12/h5-8,12-13H,1-4,9H2,(H,22,24).
What are the key properties of 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile?
1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile has a molecular weight of 319.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-3-oxo-7-pyridin-4-yl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 14209099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).