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

C37H31N5O3 — CID 58034452

IUPAC2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C37H31N5O3/c1-22(2)30-18-31-38-19-25-17-29(23-9-5-4-6-10-23)32(39-33(25)42(31)40-30)24-13-15-26(16-14-24)37(20-36(3,45)21-37)41-34(43)27-11-7-8-12-28(27)35(41)44/h4-19,22,45H,20-21H2,1-3H3
InChIKeyIVHGKARPDUXGMW-UHFFFAOYSA-N
MW593.69 g/mol
LogP6.77
Rot. Bonds5

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

2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034452) has the molecular formula C37H31N5O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
PubChem CID58034452
Molecular FormulaC37H31N5O3
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C37H31N5O3/c1-22(2)30-18-31-38-19-25-17-29(23-9-5-4-6-10-23)32(39-33(25)42(31)40-30)24-13-15-26(16-14-24)37(20-36(3,45)21-37)41-34(43)27-11-7-8-12-28(27)35(41)44/h4-19,22,45H,20-21H2,1-3H3
InChIKeyIVHGKARPDUXGMW-UHFFFAOYSA-N
XLogP6.77
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034452) is 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is CC(C)c1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
The InChIKey is IVHGKARPDUXGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O3/c1-22(2)30-18-31-38-19-25-17-29(23-9-5-4-6-10-23)32(39-33(25)42(31)40-30)24-13-15-26(16-14-24)37(20-36(3,45)21-37)41-34(43)27-11-7-8-12-28(27)35(41)44/h4-19,22,45H,20-21H2,1-3H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?
2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 593.69 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).