2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione

C36H29N5O4 — CID 58034522

IUPAC2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2cc3cnc4cc(C)nn4c3nc2-c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(C)(O)C3)cc2)cc1
InChIInChI=1S/C36H29N5O4/c1-21-16-30-37-18-24-17-29(22-10-14-26(45-3)15-11-22)31(38-32(24)41(30)39-21)23-8-12-25(13-9-23)36(19-35(2,44)20-36)40-33(42)27-6-4-5-7-28(27)34(40)43/h4-18,44H,19-20H2,1-3H3
InChIKeyFKYNWXUQTXDEEG-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.96
Rot. Bonds5

About 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione

2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034522) has the molecular formula C36H29N5O4 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione
PubChem CID58034522
Molecular FormulaC36H29N5O4
Molecular Weight595.66 g/mol
Exact Mass595.22
IUPAC Name2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCOc1ccc(-c2cc3cnc4cc(C)nn4c3nc2-c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(C)(O)C3)cc2)cc1
InChIInChI=1S/C36H29N5O4/c1-21-16-30-37-18-24-17-29(22-10-14-26(45-3)15-11-22)31(38-32(24)41(30)39-21)23-8-12-25(13-9-23)36(19-35(2,44)20-36)40-33(42)27-6-4-5-7-28(27)34(40)43/h4-18,44H,19-20H2,1-3H3
InChIKeyFKYNWXUQTXDEEG-UHFFFAOYSA-N
XLogP5.96
TPSA109.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione (CID 58034522) is 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione is COc1ccc(-c2cc3cnc4cc(C)nn4c3nc2-c2ccc(C3(N4C(=O)c5ccccc5C4=O)CC(C)(O)C3)cc2)cc1.
What is the InChIKey of 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione?
The InChIKey is FKYNWXUQTXDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O4/c1-21-16-30-37-18-24-17-29(22-10-14-26(45-3)15-11-22)31(38-32(24)41(30)39-21)23-8-12-25(13-9-23)36(19-35(2,44)20-36)40-33(42)27-6-4-5-7-28(27)34(40)43/h4-18,44H,19-20H2,1-3H3.
What are the key properties of 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione?
2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione has a molecular weight of 595.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-1-[4-[11-(4-methoxyphenyl)-4-methyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3-methylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).