2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

C21H31N3O4S — CID 154579939

IUPAC2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCOCCN1CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2C1=O
InChIInChI=1S/C21H31N3O4S/c1-28-14-13-23-12-11-22-9-4-10-24(16-20(22)21(23)25)29(26,27)19-8-7-17-5-2-3-6-18(17)15-19/h7-8,15,20H,2-6,9-14,16H2,1H3
InChIKeyRSZPDMTZLZRUKA-UHFFFAOYSA-N
MW421.56 g/mol
LogP1.12
Rot. Bonds5

About 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one

2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (PubChem CID 154579939) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
PubChem CID154579939
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
SMILESCOCCN1CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2C1=O
InChIInChI=1S/C21H31N3O4S/c1-28-14-13-23-12-11-22-9-4-10-24(16-20(22)21(23)25)29(26,27)19-8-7-17-5-2-3-6-18(17)15-19/h7-8,15,20H,2-6,9-14,16H2,1H3
InChIKeyRSZPDMTZLZRUKA-UHFFFAOYSA-N
XLogP1.12
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579942
1-(3-methylbutyl)-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91925909
1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054861
2-cyclohexyl-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 154579311
9-[2-(2-chlorophenyl)acetyl]-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579931
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-(3-methylbutyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113075040
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-ol
CID 43394280
(3R)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 119962436
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300298
3-(chloromethyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine
CID 63397341
N-methyl-1-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine;hydrochloride
CID 119978069

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one (CID 154579939) is 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is COCCN1CCN2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
The InChIKey is RSZPDMTZLZRUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-28-14-13-23-12-11-22-9-4-10-24(16-20(22)21(23)25)29(26,27)19-8-7-17-5-2-3-6-18(17)15-19/h7-8,15,20H,2-6,9-14,16H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one?
2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one has a molecular weight of 421.56 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 154579939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).