2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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

C39H28N6O3 — CID 58034443

IUPAC2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5cc(-c6ccncc6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C39H28N6O3/c1-38(48)22-39(23-38,44-36(46)29-9-5-6-10-30(29)37(44)47)28-13-11-26(12-14-28)34-31(24-7-3-2-4-8-24)19-27-21-41-33-20-32(25-15-17-40-18-16-25)43-45(33)35(27)42-34/h2-21,48H,22-23H2,1H3
InChIKeyPMMVROMKKWSUGZ-UHFFFAOYSA-N
MW628.69 g/mol
LogP6.71
Rot. Bonds5

About 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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-pyridin-4-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 58034443) has the molecular formula C39H28N6O3 and a molecular weight of 628.69 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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-pyridin-4-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 CID58034443
Molecular FormulaC39H28N6O3
Molecular Weight628.69 g/mol
Exact Mass628.22
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5cc(-c6ccncc6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C39H28N6O3/c1-38(48)22-39(23-38,44-36(46)29-9-5-6-10-30(29)37(44)47)28-13-11-26(12-14-28)34-31(24-7-3-2-4-8-24)19-27-21-41-33-20-32(25-15-17-40-18-16-25)43-45(33)35(27)42-34/h2-21,48H,22-23H2,1H3
InChIKeyPMMVROMKKWSUGZ-UHFFFAOYSA-N
XLogP6.71
TPSA113.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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-pyridin-4-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-pyridin-4-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 58034443) is 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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-pyridin-4-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-pyridin-4-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 CC1(O)CC(c2ccc(-c3nc4c(cnc5cc(-c6ccncc6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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 PMMVROMKKWSUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O3/c1-38(48)22-39(23-38,44-36(46)29-9-5-6-10-30(29)37(44)47)28-13-11-26(12-14-28)34-31(24-7-3-2-4-8-24)19-27-21-41-33-20-32(25-15-17-40-18-16-25)43-45(33)35(27)42-34/h2-21,48H,22-23H2,1H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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-pyridin-4-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 628.69 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-(11-phenyl-4-pyridin-4-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 58034443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).