2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile

C22H22N4O2 — CID 96573530

IUPAC2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1
InChIInChI=1S/C22H22N4O2/c1-24-14-18-8-3-2-6-16(18)12-20(24)22(28)25-10-11-26(21(27)15-25)19-9-5-4-7-17(19)13-23/h2-9,20H,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyFUPKYPBXQNVBII-FQEVSTJZSA-N
MW374.44 g/mol
LogP1.79
Rot. Bonds2

About 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile

2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 96573530) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
PubChem CID96573530
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile
SMILESCN1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1
InChIInChI=1S/C22H22N4O2/c1-24-14-18-8-3-2-6-16(18)12-20(24)22(28)25-10-11-26(21(27)15-25)19-9-5-4-7-17(19)13-23/h2-9,20H,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyFUPKYPBXQNVBII-FQEVSTJZSA-N
XLogP1.79
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[2-oxo-4-(2-propylpentanoyl)piperazin-1-yl]benzonitrile
CID 70724790
2-[4-[3-(dimethylamino)benzoyl]-2-oxopiperazin-1-yl]benzonitrile
CID 70777088
2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70714476
2-[4-[(2S)-1-methylazepane-2-carbonyl]piperazin-1-yl]benzonitrile
CID 97203883
2-[2-oxo-4-(3-pyridin-3-ylpropanoyl)piperazin-1-yl]benzonitrile
CID 70721245
1-(2-methylphenyl)-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperazin-2-one
CID 78081955
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
4-[1-[(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]azetidin-3-yl]oxybenzoic acid
CID 97200218
(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
2-[2-oxo-4-(3-pyrazol-1-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 70777780
2-[4-(1-methylpiperidine-2-carbonyl)piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 163340375

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile (CID 96573530) is 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile is CN1Cc2ccccc2C[C@H]1C(=O)N1CCN(c2ccccc2C#N)C(=O)C1.
What is the InChIKey of 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is FUPKYPBXQNVBII-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-24-14-18-8-3-2-6-16(18)12-20(24)22(28)25-10-11-26(21(27)15-25)19-9-5-4-7-17(19)13-23/h2-9,20H,10-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile?
2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 96573530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).