2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione

C39H31N5O3 — CID 58034535

IUPAC2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C39H31N5O3/c45-36-29-8-4-5-9-30(29)37(46)43(36)38(21-39(47,22-38)28-16-17-28)27-14-12-25(13-15-27)34-31(23-6-2-1-3-7-23)18-26-20-40-33-19-32(24-10-11-24)42-44(33)35(26)41-34/h1-9,12-15,18-20,24,28,47H,10-11,16-17,21-22H2
InChIKeyCCMBTDUBYZSAOO-UHFFFAOYSA-N
MW617.71 g/mol
LogP6.92
Rot. Bonds6

About 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione

2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034535) has the molecular formula C39H31N5O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034535
Molecular FormulaC39H31N5O3
Molecular Weight617.71 g/mol
Exact Mass617.24
IUPAC Name2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1
InChIInChI=1S/C39H31N5O3/c45-36-29-8-4-5-9-30(29)37(46)43(36)38(21-39(47,22-38)28-16-17-28)27-14-12-25(13-15-27)34-31(23-6-2-1-3-7-23)18-26-20-40-33-19-32(24-10-11-24)42-44(33)35(26)41-34/h1-9,12-15,18-20,24,28,47H,10-11,16-17,21-22H2
InChIKeyCCMBTDUBYZSAOO-UHFFFAOYSA-N
XLogP6.92
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034535) is 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C6CC6)nn54)cc3-c3ccccc3)cc2)CC(O)(C2CC2)C1.
What is the InChIKey of 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is CCMBTDUBYZSAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O3/c45-36-29-8-4-5-9-30(29)37(46)43(36)38(21-39(47,22-38)28-16-17-28)27-14-12-25(13-15-27)34-31(23-6-2-1-3-7-23)18-26-20-40-33-19-32(24-10-11-24)42-44(33)35(26)41-34/h1-9,12-15,18-20,24,28,47H,10-11,16-17,21-22H2.
What are the key properties of 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione?
2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 617.71 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-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-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).