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

C37H29N5O3 — CID 58034537

IUPAC2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C37H29N5O3/c1-36(45)20-37(21-36,41-34(43)27-9-5-6-10-28(27)35(41)44)26-15-13-24(14-16-26)32-29(22-7-3-2-4-8-22)17-25-19-38-31-18-30(23-11-12-23)40-42(31)33(25)39-32/h2-10,13-19,23,45H,11-12,20-21H2,1H3
InChIKeySGXOHGVIJWIFPC-UHFFFAOYSA-N
MW591.67 g/mol
LogP6.53
Rot. Bonds5

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

2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034537) has the molecular formula C37H29N5O3 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
PubChem CID58034537
Molecular FormulaC37H29N5O3
Molecular Weight591.67 g/mol
Exact Mass591.23
IUPAC Name2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C37H29N5O3/c1-36(45)20-37(21-36,41-34(43)27-9-5-6-10-28(27)35(41)44)26-15-13-24(14-16-26)32-29(22-7-3-2-4-8-22)17-25-19-38-31-18-30(23-11-12-23)40-42(31)33(25)39-32/h2-10,13-19,23,45H,11-12,20-21H2,1H3
InChIKeySGXOHGVIJWIFPC-UHFFFAOYSA-N
XLogP6.53
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (CID 58034537) is 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is CC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The InChIKey is SGXOHGVIJWIFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O3/c1-36(45)20-37(21-36,41-34(43)27-9-5-6-10-28(27)35(41)44)26-15-13-24(14-16-26)32-29(22-7-3-2-4-8-22)17-25-19-38-31-18-30(23-11-12-23)40-42(31)33(25)39-32/h2-10,13-19,23,45H,11-12,20-21H2,1H3.
What are the key properties of 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione has a molecular weight of 591.67 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-cyclopropyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).