(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

C21H25Cl2N3O4S — CID 11504030

IUPAC(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H25Cl2N3O4S/c22-17-6-5-16(11-18(17)23)31(29,30)26-10-8-24-21(28)19(26)12-20(27)25-9-7-14-3-1-2-4-15(14)13-25/h5-6,8,10-11,14-15,19H,1-4,7,9,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1
InChIKeyMEQQHKLQQKWXKH-QMTMVMCOSA-N
MW486.42 g/mol
LogP3.38
Rot. Bonds4

About (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one

(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (PubChem CID 11504030) has the molecular formula C21H25Cl2N3O4S and a molecular weight of 486.42 g/mol. Its IUPAC name is (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
PubChem CID11504030
Molecular FormulaC21H25Cl2N3O4S
Molecular Weight486.42 g/mol
Exact Mass485.09
IUPAC Name(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one
SMILESO=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C21H25Cl2N3O4S/c22-17-6-5-16(11-18(17)23)31(29,30)26-10-8-24-21(28)19(26)12-20(27)25-9-7-14-3-1-2-4-15(14)13-25/h5-6,8,10-11,14-15,19H,1-4,7,9,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1
InChIKeyMEQQHKLQQKWXKH-QMTMVMCOSA-N
XLogP3.38
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one (CID 11504030) is (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is O=C1NC=CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@@H]1CC(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
The InChIKey is MEQQHKLQQKWXKH-QMTMVMCOSA-N. The full InChI is InChI=1S/C21H25Cl2N3O4S/c22-17-6-5-16(11-18(17)23)31(29,30)26-10-8-24-21(28)19(26)12-20(27)25-9-7-14-3-1-2-4-15(14)13-25/h5-6,8,10-11,14-15,19H,1-4,7,9,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1.
What are the key properties of (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one?
(3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one has a molecular weight of 486.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(3,4-dichlorophenyl)sulfonyl-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 11504030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).