(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

C21H23N3O2S — CID 92760438

IUPAC(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CC(=O)N2C[C@H](C)c3ccccc3[C@@H]2C1
InChIInChI=1S/C21H23N3O2S/c1-14-11-24-18(16-8-4-3-7-15(14)16)12-23(13-20(24)25)21(27)22-17-9-5-6-10-19(17)26-2/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t14-,18-/m0/s1
InChIKeyXZSSUQWHGDHHBC-KSSFIOAISA-N
MW381.50 g/mol
LogP3.39
Rot. Bonds2

About (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide

(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide (PubChem CID 92760438) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
PubChem CID92760438
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CC(=O)N2C[C@H](C)c3ccccc3[C@@H]2C1
InChIInChI=1S/C21H23N3O2S/c1-14-11-24-18(16-8-4-3-7-15(14)16)12-23(13-20(24)25)21(27)22-17-9-5-6-10-19(17)26-2/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t14-,18-/m0/s1
InChIKeyXZSSUQWHGDHHBC-KSSFIOAISA-N
XLogP3.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide with MolForge

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Related Compounds

(7S,11bR)-2-[4-fluoro-3-(trifluoromethyl)benzoyl]-7-methyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 92761612
N-(2-methoxyphenyl)-4,4-dimethyl-1,3-oxazolidine-3-carbothioamide
CID 3848374
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylpiperidine-1-carbodithioate
CID 27666413
N-(2-methoxyphenyl)-2-(3-methyl-2,6-dioxopiperazin-1-yl)acetamide
CID 66073940
N-(2-methoxyphenyl)-2-[(2S)-2-methyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148399
(3S)-1-N-(2-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7372009
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 8930541
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
N-(2-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 550974
(3R)-1-cyclopentyl-N-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364595
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
2-(3,4-dimethoxybenzoyl)-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
CID 110424284

Frequently Asked Questions

What is the IUPAC name of (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The IUPAC name of (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide (CID 92760438) is (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide.
What is the SMILES notation for (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The canonical SMILES for (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide is COc1ccccc1NC(=S)N1CC(=O)N2C[C@H](C)c3ccccc3[C@@H]2C1.
What is the InChIKey of (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
The InChIKey is XZSSUQWHGDHHBC-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-14-11-24-18(16-8-4-3-7-15(14)16)12-23(13-20(24)25)21(27)22-17-9-5-6-10-19(17)26-2/h3-10,14,18H,11-13H2,1-2H3,(H,22,27)/t14-,18-/m0/s1.
What are the key properties of (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide?
(7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide has a molecular weight of 381.50 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11bR)-N-(2-methoxyphenyl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carbothioamide is sourced from PubChem (CID 92760438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).