2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane

C58H72N12O4S — CID 158998886

IUPAC2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane
SMILESCC.CC.CN(C)C(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H32N6O3S.C24H28N6O.2C2H6/c1-33(2)28(37)19-27-32-26-20-31-30-25(15-18-35(30)40(38,39)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)21-22-9-5-3-6-10-22;1-28(2)22(31)14-21-27-20-15-26-24-19(8-11-25-24)23(20)30(21)18-9-12-29(13-10-18)16-17-6-4-3-5-7-17;2*1-2/h3-12,15,18,20,23H,13-14,16-17,19,21H2,1-2H3;3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26);2*1-2H3
InChIKeyJRCAVPRLHKDJFI-UHFFFAOYSA-N
MW1033.36 g/mol
LogP9.52
Rot. Bonds12

About 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane

2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane (PubChem CID 158998886) has the molecular formula C58H72N12O4S and a molecular weight of 1033.36 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane
PubChem CID158998886
Molecular FormulaC58H72N12O4S
Molecular Weight1033.36 g/mol
Exact Mass1032.55
IUPAC Name2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane
SMILESCC.CC.CN(C)C(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H32N6O3S.C24H28N6O.2C2H6/c1-33(2)28(37)19-27-32-26-20-31-30-25(15-18-35(30)40(38,39)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)21-22-9-5-3-6-10-22;1-28(2)22(31)14-21-27-20-15-26-24-19(8-11-25-24)23(20)30(21)18-9-12-29(13-10-18)16-17-6-4-3-5-7-17;2*1-2/h3-12,15,18,20,23H,13-14,16-17,19,21H2,1-2H3;3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26);2*1-2H3
InChIKeyJRCAVPRLHKDJFI-UHFFFAOYSA-N
XLogP9.52
TPSA163.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.36
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane with MolForge

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Related Compounds

3-[1-(Benzenesulfonyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395300
2-(3H-imidazo[4,5-c]pyridin-3-yl)-7-methyl-4-((S)-1-phenylethylamino)-N-(phenylsulfonyl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44432190
N-methyl-5-[5-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]pyridine-3-sulfonamide
CID 117966316
CID 134798803
CID 134798803
2-[10-(benzenesulfonyl)-12-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]acetamide
CID 67323327
2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 67343396
2-[10-(benzenesulfonyl)-3-[(3S,4R)-4-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]acetamide
CID 123755843
2-[8-(ethylamino)-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]purin-9-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 140214413
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482238
N-[(1S,3R)-3-[[2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-phenylpyrimidin-4-yl]amino]cyclohexyl]-1-methylimidazole-4-carboxamide
CID 141482239
(3S,4R)-3-methyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4R)-3-methyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 157334976
(3S)-N,3-diethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxamide;12-[(4S)-4-ethylpyrrolidin-3-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;2,2,2-trifluoroethanamine
CID 157522671

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane?
The IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane (CID 158998886) is 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane?
The canonical SMILES for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane is CC.CC.CN(C)C(=O)Cc1nc2cnc3[nH]ccc3c2n1C1CCN(Cc2ccccc2)CC1.CN(C)C(=O)Cc1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane?
The InChIKey is JRCAVPRLHKDJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3S.C24H28N6O.2C2H6/c1-33(2)28(37)19-27-32-26-20-31-30-25(15-18-35(30)40(38,39)24-11-7-4-8-12-24)29(26)36(27)23-13-16-34(17-14-23)21-22-9-5-3-6-10-22;1-28(2)22(31)14-21-27-20-15-26-24-19(8-11-25-24)23(20)30(21)18-9-12-29(13-10-18)16-17-6-4-3-5-7-17;2*1-2/h3-12,15,18,20,23H,13-14,16-17,19,21H2,1-2H3;3-8,11,15,18H,9-10,12-14,16H2,1-2H3,(H,25,26);2*1-2H3.
What are the key properties of 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane?
2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane has a molecular weight of 1033.36 g/mol, XLogP of 9.52, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;2-[3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N,N-dimethylacetamide;ethane is sourced from PubChem (CID 158998886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).