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-propan-2-ylcyclobutyl]isoindole-1,3-dione

C39H33N5O3 — CID 58034514

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-propan-2-ylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)C1(O)CC(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C39H33N5O3/c1-23(2)39(47)21-38(22-39,43-36(45)29-10-6-7-11-30(29)37(43)46)28-16-14-26(15-17-28)34-31(24-8-4-3-5-9-24)18-27-20-40-33-19-32(25-12-13-25)42-44(33)35(27)41-34/h3-11,14-20,23,25,47H,12-13,21-22H2,1-2H3
InChIKeyOSDMDSRPCAWOEZ-UHFFFAOYSA-N
MW619.73 g/mol
LogP7.16
Rot. Bonds6

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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034514) has the molecular formula C39H33N5O3 and a molecular weight of 619.73 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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]isoindole-1,3-dione
PubChem CID58034514
Molecular FormulaC39H33N5O3
Molecular Weight619.73 g/mol
Exact Mass619.26
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-propan-2-ylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)C1(O)CC(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C39H33N5O3/c1-23(2)39(47)21-38(22-39,43-36(45)29-10-6-7-11-30(29)37(43)46)28-16-14-26(15-17-28)34-31(24-8-4-3-5-9-24)18-27-20-40-33-19-32(25-12-13-25)42-44(33)35(27)41-34/h3-11,14-20,23,25,47H,12-13,21-22H2,1-2H3
InChIKeyOSDMDSRPCAWOEZ-UHFFFAOYSA-N
XLogP7.16
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.73
LogP ≤ 57.16
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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]isoindole-1,3-dione (CID 58034514) 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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]isoindole-1,3-dione is CC(C)C1(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-propan-2-ylcyclobutyl]isoindole-1,3-dione?
The InChIKey is OSDMDSRPCAWOEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N5O3/c1-23(2)39(47)21-38(22-39,43-36(45)29-10-6-7-11-30(29)37(43)46)28-16-14-26(15-17-28)34-31(24-8-4-3-5-9-24)18-27-20-40-33-19-32(25-12-13-25)42-44(33)35(27)41-34/h3-11,14-20,23,25,47H,12-13,21-22H2,1-2H3.
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-propan-2-ylcyclobutyl]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-propan-2-ylcyclobutyl]isoindole-1,3-dione has a molecular weight of 619.73 g/mol, XLogP of 7.16, 6 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-propan-2-ylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).