(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C30H40N4O3S — CID 68662185

IUPAC(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(c4nsc5ccccc45)CC3)C(=O)[C@H]21
InChIInChI=1S/C30H40N4O3S/c1-2-30(37)16-21-15-23(30)26-25(21)28(35)34(29(26)36)18-20-8-4-3-7-19(20)17-32-11-13-33(14-12-32)27-22-9-5-6-10-24(22)38-31-27/h5-6,9-10,19-21,23,25-26,37H,2-4,7-8,11-18H2,1H3/t19-,20-,21-,23-,25+,26-,30+/m0/s1
InChIKeyQZGZNAJARDWDBY-JGNMRRBZSA-N
MW536.74 g/mol
LogP4.01
Rot. Bonds6

About (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68662185) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68662185
Molecular FormulaC30H40N4O3S
Molecular Weight536.74 g/mol
Exact Mass536.28
IUPAC Name(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(c4nsc5ccccc45)CC3)C(=O)[C@H]21
InChIInChI=1S/C30H40N4O3S/c1-2-30(37)16-21-15-23(30)26-25(21)28(35)34(29(26)36)18-20-8-4-3-7-19(20)17-32-11-13-33(14-12-32)27-22-9-5-6-10-24(22)38-31-27/h5-6,9-10,19-21,23,25-26,37H,2-4,7-8,11-18H2,1H3/t19-,20-,21-,23-,25+,26-,30+/m0/s1
InChIKeyQZGZNAJARDWDBY-JGNMRRBZSA-N
XLogP4.01
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 68662185) is (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is CC[C@@]1(O)C[C@@H]2C[C@H]1[C@@H]1C(=O)N(C[C@@H]3CCCC[C@H]3CN3CCN(c4nsc5ccccc45)CC3)C(=O)[C@H]21.
What is the InChIKey of (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QZGZNAJARDWDBY-JGNMRRBZSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-2-30(37)16-21-15-23(30)26-25(21)28(35)34(29(26)36)18-20-8-4-3-7-19(20)17-32-11-13-33(14-12-32)27-22-9-5-6-10-24(22)38-31-27/h5-6,9-10,19-21,23,25-26,37H,2-4,7-8,11-18H2,1H3/t19-,20-,21-,23-,25+,26-,30+/m0/s1.
What are the key properties of (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 536.74 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,8R)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-ethyl-8-hydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68662185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).