(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol

C28H38N4O5S — CID 123316448

IUPAC(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCN(C3=NS(O)(O)c4ccccc43)CC1)[C@@H]1CC[C@H]2C1O
InChIInChI=1S/C28H38N4O5S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)38(36,37)29-26/h3-4,7-8,17-18,20-21,25,33-37H,1-2,5-6,9-16H2/t17?,18?,20-,21+,25?
InChIKeyJGGVLPRMJCBRHF-KRYHHIDYSA-N
MW542.70 g/mol
LogP4.14
Rot. Bonds4

About (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol

(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol (PubChem CID 123316448) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol.

Molecular Properties

Compound Name(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
PubChem CID123316448
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol
SMILESOc1c2c(c(O)n1CC1CCCCC1CN1CCN(C3=NS(O)(O)c4ccccc43)CC1)[C@@H]1CC[C@H]2C1O
InChIInChI=1S/C28H38N4O5S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)38(36,37)29-26/h3-4,7-8,17-18,20-21,25,33-37H,1-2,5-6,9-16H2/t17?,18?,20-,21+,25?
InChIKeyJGGVLPRMJCBRHF-KRYHHIDYSA-N
XLogP4.14
TPSA124.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The IUPAC name of (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol (CID 123316448) is (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol.
What is the SMILES notation for (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The canonical SMILES for (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol is Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(C3=NS(O)(O)c4ccccc43)CC1)[C@@H]1CC[C@H]2C1O.
What is the InChIKey of (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
The InChIKey is JGGVLPRMJCBRHF-KRYHHIDYSA-N. The full InChI is InChI=1S/C28H38N4O5S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)38(36,37)29-26/h3-4,7-8,17-18,20-21,25,33-37H,1-2,5-6,9-16H2/t17?,18?,20-,21+,25?.
What are the key properties of (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol?
(1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol has a molecular weight of 542.70 g/mol, XLogP of 4.14, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[[2-[[4-(1,1-dihydroxy-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,10-triol is sourced from PubChem (CID 123316448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).