5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile

C27H25N3O2S — CID 118407208

IUPAC5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
SMILESCc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12
InChIInChI=1S/C27H25N3O2S/c1-17-14-30(21-9-7-20(8-10-21)29-15-18(2)32-19(3)16-29)27(31)24-6-4-5-23(26(17)24)25-12-11-22(13-28)33-25/h4-12,14,18-19H,15-16H2,1-3H3/t18-,19+
InChIKeyZWZSEQVGBZFDQB-KDURUIRLSA-N
MW455.58 g/mol
LogP5.51
Rot. Bonds3

About 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile

5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile (PubChem CID 118407208) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
PubChem CID118407208
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile
SMILESCc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12
InChIInChI=1S/C27H25N3O2S/c1-17-14-30(21-9-7-20(8-10-21)29-15-18(2)32-19(3)16-29)27(31)24-6-4-5-23(26(17)24)25-12-11-22(13-28)33-25/h4-12,14,18-19H,15-16H2,1-3H3/t18-,19+
InChIKeyZWZSEQVGBZFDQB-KDURUIRLSA-N
XLogP5.51
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The IUPAC name of 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile (CID 118407208) is 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile is Cc1cn(-c2ccc(N3C[C@@H](C)O[C@@H](C)C3)cc2)c(=O)c2cccc(-c3ccc(C#N)s3)c12.
What is the InChIKey of 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
The InChIKey is ZWZSEQVGBZFDQB-KDURUIRLSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-17-14-30(21-9-7-20(8-10-21)29-15-18(2)32-19(3)16-29)27(31)24-6-4-5-23(26(17)24)25-12-11-22(13-28)33-25/h4-12,14,18-19H,15-16H2,1-3H3/t18-,19+.
What are the key properties of 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile?
5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile has a molecular weight of 455.58 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]thiophene-2-carbonitrile is sourced from PubChem (CID 118407208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).