[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol

C36H40N8O4S — CID 67342179

IUPAC[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CO)n(C3CCCCC3)c12.OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C21H22N4O3S.C15H18N4O/c26-14-19-23-18-13-22-21-17(20(18)25(19)15-7-3-1-4-8-15)11-12-24(21)29(27,28)16-9-5-2-6-10-16;20-9-13-18-12-8-17-15-11(6-7-16-15)14(12)19(13)10-4-2-1-3-5-10/h2,5-6,9-13,15,26H,1,3-4,7-8,14H2;6-8,10,20H,1-5,9H2,(H,16,17)
InChIKeyYUWKQVXSCVDYPW-UHFFFAOYSA-N
MW680.84 g/mol
LogP6.53
Rot. Bonds6

About [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol

[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol (PubChem CID 67342179) has the molecular formula C36H40N8O4S and a molecular weight of 680.84 g/mol. Its IUPAC name is [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol.

Molecular Properties

Compound Name[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol
PubChem CID67342179
Molecular FormulaC36H40N8O4S
Molecular Weight680.84 g/mol
Exact Mass680.29
IUPAC Name[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol
SMILESO=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CO)n(C3CCCCC3)c12.OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIInChI=1S/C21H22N4O3S.C15H18N4O/c26-14-19-23-18-13-22-21-17(20(18)25(19)15-7-3-1-4-8-15)11-12-24(21)29(27,28)16-9-5-2-6-10-16;20-9-13-18-12-8-17-15-11(6-7-16-15)14(12)19(13)10-4-2-1-3-5-10/h2,5-6,9-13,15,26H,1,3-4,7-8,14H2;6-8,10,20H,1-5,9H2,(H,16,17)
InChIKeyYUWKQVXSCVDYPW-UHFFFAOYSA-N
XLogP6.53
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol?
The IUPAC name of [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol (CID 67342179) is [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol.
What is the SMILES notation for [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol?
The canonical SMILES for [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol is O=S(=O)(c1ccccc1)n1ccc2c1ncc1nc(CO)n(C3CCCCC3)c12.OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1.
What is the InChIKey of [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol?
The InChIKey is YUWKQVXSCVDYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S.C15H18N4O/c26-14-19-23-18-13-22-21-17(20(18)25(19)15-7-3-1-4-8-15)11-12-24(21)29(27,28)16-9-5-2-6-10-16;20-9-13-18-12-8-17-15-11(6-7-16-15)14(12)19(13)10-4-2-1-3-5-10/h2,5-6,9-13,15,26H,1,3-4,7-8,14H2;6-8,10,20H,1-5,9H2,(H,16,17).
What are the key properties of [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol?
[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol has a molecular weight of 680.84 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methanol;(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)methanol is sourced from PubChem (CID 67342179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).