2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione

C37H29N5O3 — CID 58034614

IUPAC2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc3n2n1
InChIInChI=1S/C37H29N5O3/c1-22-17-31-38-19-25-18-30(23-7-3-2-4-8-23)32(39-33(25)42(31)40-22)24-11-13-26(14-12-24)36(20-37(45,21-36)27-15-16-27)41-34(43)28-9-5-6-10-29(28)35(41)44/h2-14,17-19,27,45H,15-16,20-21H2,1H3
InChIKeyLCGDGKCUZZGHQQ-UHFFFAOYSA-N
MW591.67 g/mol
LogP6.35
Rot. Bonds5

About 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione

2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034614) has the molecular formula C37H29N5O3 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione
PubChem CID58034614
Molecular FormulaC37H29N5O3
Molecular Weight591.67 g/mol
Exact Mass591.23
IUPAC Name2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc3n2n1
InChIInChI=1S/C37H29N5O3/c1-22-17-31-38-19-25-18-30(23-7-3-2-4-8-23)32(39-33(25)42(31)40-22)24-11-13-26(14-12-24)36(20-37(45,21-36)27-15-16-27)41-34(43)28-9-5-6-10-29(28)35(41)44/h2-14,17-19,27,45H,15-16,20-21H2,1H3
InChIKeyLCGDGKCUZZGHQQ-UHFFFAOYSA-N
XLogP6.35
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 ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione (CID 58034614) is 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione?
The InChIKey is LCGDGKCUZZGHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N5O3/c1-22-17-31-38-19-25-18-30(23-7-3-2-4-8-23)32(39-33(25)42(31)40-22)24-11-13-26(14-12-24)36(20-37(45,21-36)27-15-16-27)41-34(43)28-9-5-6-10-29(28)35(41)44/h2-14,17-19,27,45H,15-16,20-21H2,1H3.
What are the key properties of 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione?
2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione has a molecular weight of 591.67 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopropyl-3-hydroxy-1-[4-(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]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).