2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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

C40H30N6O3 — CID 58034519

IUPAC2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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
SMILESCc1cc2ncc3c(-c4ccncc4)c(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C40H30N6O3/c1-24-20-32-42-21-31-33(26-16-18-41-19-17-26)34(25-8-4-3-5-9-25)35(43-36(31)46(32)44-24)27-12-14-28(15-13-27)40(22-39(2,49)23-40)45-37(47)29-10-6-7-11-30(29)38(45)48/h3-21,49H,22-23H2,1-2H3
InChIKeyHFIIEJSWOASGLT-UHFFFAOYSA-N
MW642.72 g/mol
LogP7.02
Rot. Bonds5

About 2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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 58034519) has the molecular formula C40H30N6O3 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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 CID58034519
Molecular FormulaC40H30N6O3
Molecular Weight642.72 g/mol
Exact Mass642.24
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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
SMILESCc1cc2ncc3c(-c4ccncc4)c(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C40H30N6O3/c1-24-20-32-42-21-31-33(26-16-18-41-19-17-26)34(25-8-4-3-5-9-25)35(43-36(31)46(32)44-24)27-12-14-28(15-13-27)40(22-39(2,49)23-40)45-37(47)29-10-6-7-11-30(29)38(45)48/h3-21,49H,22-23H2,1-2H3
InChIKeyHFIIEJSWOASGLT-UHFFFAOYSA-N
XLogP7.02
TPSA113.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 57.02
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-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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 58034519) is 2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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 Cc1cc2ncc3c(-c4ccncc4)c(-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-(4-methyl-11-phenyl-10-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 HFIIEJSWOASGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O3/c1-24-20-32-42-21-31-33(26-16-18-41-19-17-26)34(25-8-4-3-5-9-25)35(43-36(31)46(32)44-24)27-12-14-28(15-13-27)40(22-39(2,49)23-40)45-37(47)29-10-6-7-11-30(29)38(45)48/h3-21,49H,22-23H2,1-2H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(4-methyl-11-phenyl-10-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-(4-methyl-11-phenyl-10-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 642.72 g/mol, XLogP of 7.02, 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-(4-methyl-11-phenyl-10-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 58034519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).