1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione

C22H23N3O5S — CID 4559425

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCc3ccccc3C2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H23N3O5S/c26-21-19-13-18(31(28,29)24-9-11-30-12-10-24)5-6-20(19)25(22(21)27)15-23-8-7-16-3-1-2-4-17(16)14-23/h1-6,13H,7-12,14-15H2
InChIKeyLCRHDJBXKJZWJJ-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.25
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione

1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione (PubChem CID 4559425) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione
PubChem CID4559425
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione
SMILESO=C1C(=O)N(CN2CCc3ccccc3C2)c2ccc(S(=O)(=O)N3CCOCC3)cc21
InChIInChI=1S/C22H23N3O5S/c26-21-19-13-18(31(28,29)24-9-11-30-12-10-24)5-6-20(19)25(22(21)27)15-23-8-7-16-3-1-2-4-17(16)14-23/h1-6,13H,7-12,14-15H2
InChIKeyLCRHDJBXKJZWJJ-UHFFFAOYSA-N
XLogP1.25
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione with MolForge

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Launch Full Analysis

Related Compounds

5-morpholin-4-ylsulfonyl-1-[(4-phenylpiperazin-1-yl)methyl]indole-2,3-dione
CID 3283445
5-morpholin-4-ylsulfonyl-1-[(4-pyridin-2-ylpiperazin-1-yl)methyl]indole-2,3-dione
CID 4574907
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylpyridine-2-thione
CID 9183743
1-[(4-methoxyphenyl)methyl]-5-morpholin-4-ylsulfonylindole-2,3-dione
CID 42624536
1-[[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methyl]indole-2,3-dione
CID 22109144
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2331090
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 9183833
4-[(1-ethylsulfonyl-2,3-dihydroindol-5-yl)sulfonyl]morpholine
CID 19258973
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)ethanone
CID 55345468
4-[[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methyl]morpholine
CID 110284728
2,3-dihydroindol-1-yl-(2-fluoro-5-morpholin-4-ylsulfonylphenyl)methanone
CID 2531136
2,7-bis(1,4-oxazepan-4-ylsulfonyl)anthracene-9,10-dione
CID 46851999

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione (CID 4559425) is 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione is O=C1C(=O)N(CN2CCc3ccccc3C2)c2ccc(S(=O)(=O)N3CCOCC3)cc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione?
The InChIKey is LCRHDJBXKJZWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c26-21-19-13-18(31(28,29)24-9-11-30-12-10-24)5-6-20(19)25(22(21)27)15-23-8-7-16-3-1-2-4-17(16)14-23/h1-6,13H,7-12,14-15H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione?
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione has a molecular weight of 441.51 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-morpholin-4-ylsulfonylindole-2,3-dione is sourced from PubChem (CID 4559425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).