magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]

C60H81MgN3O5S2 — CID 161137998

IUPACmagnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]
SMILESCC1CCCC12CCNc1ccccc1C2.CO.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/2C22H27NO2S.C15H21N.CH4O.Mg.2H/c2*1-17-9-11-20(12-10-17)26(24,25)23-15-14-22(13-5-6-18(22)2)16-19-7-3-4-8-21(19)23;1-12-5-4-8-15(12)9-10-16-14-7-3-2-6-13(14)11-15;1-2;;;/h2*3-4,7-12,18H,5-6,13-16H2,1-2H3;2-3,6-7,12,16H,4-5,8-11H2,1H3;2H,1H3;;;/q;;;;+2;2*-1
InChIKeyHIBWJXDBIOKWIP-UHFFFAOYSA-N
MW1012.76 g/mol
LogP13.19
Rot. Bonds4

About magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]

magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] (PubChem CID 161137998) has the molecular formula C60H81MgN3O5S2 and a molecular weight of 1012.76 g/mol. Its IUPAC name is magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane].

Molecular Properties

Compound Namemagnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]
PubChem CID161137998
Molecular FormulaC60H81MgN3O5S2
Molecular Weight1012.76 g/mol
Exact Mass1011.55
IUPAC Namemagnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]
SMILESCC1CCCC12CCNc1ccccc1C2.CO.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.[H-].[H-].[Mg+2]
InChIInChI=1S/2C22H27NO2S.C15H21N.CH4O.Mg.2H/c2*1-17-9-11-20(12-10-17)26(24,25)23-15-14-22(13-5-6-18(22)2)16-19-7-3-4-8-21(19)23;1-12-5-4-8-15(12)9-10-16-14-7-3-2-6-13(14)11-15;1-2;;;/h2*3-4,7-12,18H,5-6,13-16H2,1-2H3;2-3,6-7,12,16H,4-5,8-11H2,1H3;2H,1H3;;;/q;;;;+2;2*-1
InChIKeyHIBWJXDBIOKWIP-UHFFFAOYSA-N
XLogP13.19
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.76
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] with MolForge

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Related Compounds

1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]-2'-one
CID 24963901
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
4-butyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013137
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
1-(4-methylphenyl)sulfonyl-4-(4-oxobutyl)-3,5-dihydro-2H-1-benzazepine-4-carbaldehyde
CID 89013987
4,4-dimethyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinoline
CID 91938897
2-[(5R)-1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetic acid
CID 11175806
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
6-(2,3-dihydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline
CID 22692421
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065
1,2-dimethyl-2,3-dihydroindole;4-methylbenzenesulfonic acid
CID 45358429
3-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenyl-1,4-dihydroquinolin-2-one
CID 139836729

Frequently Asked Questions

What is the IUPAC name of magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]?
The IUPAC name of magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] (CID 161137998) is magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane].
What is the SMILES notation for magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]?
The canonical SMILES for magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] is CC1CCCC12CCNc1ccccc1C2.CO.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.Cc1ccc(S(=O)(=O)N2CCC3(CCCC3C)Cc3ccccc32)cc1.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]?
The InChIKey is HIBWJXDBIOKWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27NO2S.C15H21N.CH4O.Mg.2H/c2*1-17-9-11-20(12-10-17)26(24,25)23-15-14-22(13-5-6-18(22)2)16-19-7-3-4-8-21(19)23;1-12-5-4-8-15(12)9-10-16-14-7-3-2-6-13(14)11-15;1-2;;;/h2*3-4,7-12,18H,5-6,13-16H2,1-2H3;2-3,6-7,12,16H,4-5,8-11H2,1H3;2H,1H3;;;/q;;;;+2;2*-1.
What are the key properties of magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane]?
magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] has a molecular weight of 1012.76 g/mol, XLogP of 13.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;methanol;bis(2'-methyl-1-(4-methylphenyl)sulfonylspiro[3,5-dihydro-2H-1-benzazepine-4,1'-cyclopentane]);2'-methylspiro[1,2,3,5-tetrahydro-1-benzazepine-4,1'-cyclopentane] is sourced from PubChem (CID 161137998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).