6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile

C30H30N6O4S2 — CID 160919031

IUPAC6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
SMILESC[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.C[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1
InChIInChI=1S/2C15H15N3O2S/c2*1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h2*2-4,6,8,11H,5,7,10H2,1H3/t2*11-/m11/s1
InChIKeySRUBVEOEZMIFFG-BSGLVDAKSA-N
MW602.74 g/mol
LogP4.56
Rot. Bonds2

About 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile

6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile (PubChem CID 160919031) has the molecular formula C30H30N6O4S2 and a molecular weight of 602.74 g/mol. Its IUPAC name is 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
PubChem CID160919031
Molecular FormulaC30H30N6O4S2
Molecular Weight602.74 g/mol
Exact Mass602.18
IUPAC Name6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
SMILESC[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.C[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1
InChIInChI=1S/2C15H15N3O2S/c2*1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h2*2-4,6,8,11H,5,7,10H2,1H3/t2*11-/m11/s1
InChIKeySRUBVEOEZMIFFG-BSGLVDAKSA-N
XLogP4.56
TPSA148.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.74
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile (CID 160919031) is 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile is C[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.C[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.
What is the InChIKey of 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The InChIKey is SRUBVEOEZMIFFG-BSGLVDAKSA-N. The full InChI is InChI=1S/2C15H15N3O2S/c2*1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h2*2-4,6,8,11H,5,7,10H2,1H3/t2*11-/m11/s1.
What are the key properties of 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile has a molecular weight of 602.74 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 160919031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).