2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione

C39H31N5O5S — CID 58382221

IUPAC2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1
InChIInChI=1S/C39H31N5O5S/c1-24-12-18-28(19-13-24)50(48,49)43-21-20-32-36(43)40-22-33-34(25-14-16-27(17-15-25)39(2,3)47)41-35(44(32)33)29-9-5-4-8-26(29)23-42-37(45)30-10-6-7-11-31(30)38(42)46/h4-22,47H,23H2,1-3H3
InChIKeyXWMWUGJGRHKVOJ-UHFFFAOYSA-N
MW681.77 g/mol
LogP6.59
Rot. Bonds7

About 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 58382221) has the molecular formula C39H31N5O5S and a molecular weight of 681.77 g/mol. Its IUPAC name is 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione
PubChem CID58382221
Molecular FormulaC39H31N5O5S
Molecular Weight681.77 g/mol
Exact Mass681.20
IUPAC Name2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1
InChIInChI=1S/C39H31N5O5S/c1-24-12-18-28(19-13-24)50(48,49)43-21-20-32-36(43)40-22-33-34(25-14-16-27(17-15-25)39(2,3)47)41-35(44(32)33)29-9-5-4-8-26(29)23-42-37(45)30-10-6-7-11-31(30)38(42)46/h4-22,47H,23H2,1-3H3
InChIKeyXWMWUGJGRHKVOJ-UHFFFAOYSA-N
XLogP6.59
TPSA126.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione (CID 58382221) is 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1.
What is the InChIKey of 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is XWMWUGJGRHKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O5S/c1-24-12-18-28(19-13-24)50(48,49)43-21-20-32-36(43)40-22-33-34(25-14-16-27(17-15-25)39(2,3)47)41-35(44(32)33)29-9-5-4-8-26(29)23-42-37(45)30-10-6-7-11-31(30)38(42)46/h4-22,47H,23H2,1-3H3.
What are the key properties of 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione?
2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 681.77 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 58382221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).