N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide

C18H22N2O3 — CID 96544276

IUPACN-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2c1=O
InChIInChI=1S/C18H22N2O3/c1-18(2)10-12(8-9-23-18)19-16(21)15-11-20(3)17(22)14-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyRCIQEGZIHZDUPJ-GFCCVEGCSA-N
MW314.38 g/mol
LogP2.23
Rot. Bonds2

About N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide

N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 96544276) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID96544276
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(C(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2c1=O
InChIInChI=1S/C18H22N2O3/c1-18(2)10-12(8-9-23-18)19-16(21)15-11-20(3)17(22)14-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyRCIQEGZIHZDUPJ-GFCCVEGCSA-N
XLogP2.23
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 96544276) is N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide is Cn1cc(C(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2c1=O.
What is the InChIKey of N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is RCIQEGZIHZDUPJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-18(2)10-12(8-9-23-18)19-16(21)15-11-20(3)17(22)14-7-5-4-6-13(14)15/h4-7,11-12H,8-10H2,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 314.38 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2-dimethyloxan-4-yl]-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 96544276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).