2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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

C63H54N10O6S — CID 160847874

About 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 160847874) has the molecular formula C63H54N10O6S and a molecular weight of 1079.26 g/mol. Its IUPAC name is 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 Name: 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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: 160847874
• Molecular Formula: C63H54N10O6S
• Molecular Weight: 1079.26 g/mol
• Exact Mass: 1078.39
• IUPAC Name: 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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
• SMILES: CC(C)(O)c1ccc(-c2nc(-c3ccccc3CN)n3c2cnc2[nH]ccc23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1
• InChI: InChI=1S/C39H31N5O5S.C24H23N5O/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;1-24(2,30)17-9-7-15(8-10-17)21-20-14-27-22-19(11-12-26-22)29(20)23(28-21)18-6-4-3-5-16(18)13-25/h4-22,47H,23H2,1-3H3;3-12,14,26,30H,13,25H2,1-2H3
• InChIKey: SIWLBYQRRQBUSL-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 219.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.26
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 160847874) is 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 CC(C)(O)c1ccc(-c2nc(-c3ccccc3CN)n3c2cnc2[nH]ccc23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(-c4ccccc4CN4C(=O)c5ccccc5C4=O)n23)cc1.

What is the InChIKey of 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 SIWLBYQRRQBUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O5S.C24H23N5O/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;1-24(2,30)17-9-7-15(8-10-17)21-20-14-27-22-19(11-12-26-22)29(20)23(28-21)18-6-4-3-5-16(18)13-25/h4-22,47H,23H2,1-3H3;3-12,14,26,30H,13,25H2,1-2H3.

What are the key properties of 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 1079.26 g/mol, XLogP of 10.82, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-[2-(aminomethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;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 160847874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).