2-[1-[4-(10-cyclopropyl-4-methyl-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

C38H31N5O3 — CID 58034361

IUPAC2-[1-[4-(10-cyclopropyl-4-methyl-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
SMILESCc1cc2ncc3c(C4CC4)c(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C38H31N5O3/c1-22-18-30-39-19-29-31(24-12-13-24)32(23-8-4-3-5-9-23)33(40-34(29)43(30)41-22)25-14-16-26(17-15-25)38(20-37(2,46)21-38)42-35(44)27-10-6-7-11-28(27)36(42)45/h3-11,14-19,24,46H,12-13,20-21H2,1-2H3
InChIKeyGHMRVRPKLBQEEM-UHFFFAOYSA-N
MW605.70 g/mol
LogP6.83
Rot. Bonds5

About 2-[1-[4-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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 58034361) has the molecular formula C38H31N5O3 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[1-[4-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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 CID58034361
Molecular FormulaC38H31N5O3
Molecular Weight605.70 g/mol
Exact Mass605.24
IUPAC Name2-[1-[4-(10-cyclopropyl-4-methyl-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
SMILESCc1cc2ncc3c(C4CC4)c(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C38H31N5O3/c1-22-18-30-39-19-29-31(24-12-13-24)32(23-8-4-3-5-9-23)33(40-34(29)43(30)41-22)25-14-16-26(17-15-25)38(20-37(2,46)21-38)42-35(44)27-10-6-7-11-28(27)36(42)45/h3-11,14-19,24,46H,12-13,20-21H2,1-2H3
InChIKeyGHMRVRPKLBQEEM-UHFFFAOYSA-N
XLogP6.83
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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 58034361) is 2-[1-[4-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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 Cc1cc2ncc3c(C4CC4)c(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[1-[4-(10-cyclopropyl-4-methyl-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 GHMRVRPKLBQEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N5O3/c1-22-18-30-39-19-29-31(24-12-13-24)32(23-8-4-3-5-9-23)33(40-34(29)43(30)41-22)25-14-16-26(17-15-25)38(20-37(2,46)21-38)42-35(44)27-10-6-7-11-28(27)36(42)45/h3-11,14-19,24,46H,12-13,20-21H2,1-2H3.
What are the key properties of 2-[1-[4-(10-cyclopropyl-4-methyl-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-(10-cyclopropyl-4-methyl-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 605.70 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(10-cyclopropyl-4-methyl-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 58034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).