2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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

C35H29N5O3S — CID 58034665

IUPAC2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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
SMILESCC(C)c1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C35H29N5O3S/c1-20(2)28-15-29-36-16-23-14-27(22-12-13-44-17-22)30(37-31(23)40(29)38-28)21-8-10-24(11-9-21)35(18-34(3,43)19-35)39-32(41)25-6-4-5-7-26(25)33(39)42/h4-17,20,43H,18-19H2,1-3H3
InChIKeyPVFGFXSUYLLGBV-UHFFFAOYSA-N
MW599.72 g/mol
LogP6.83
Rot. Bonds5

About 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 58034665) has the molecular formula C35H29N5O3S and a molecular weight of 599.72 g/mol. Its IUPAC name is 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 CID58034665
Molecular FormulaC35H29N5O3S
Molecular Weight599.72 g/mol
Exact Mass599.20
IUPAC Name2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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
SMILESCC(C)c1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C35H29N5O3S/c1-20(2)28-15-29-36-16-23-14-27(22-12-13-44-17-22)30(37-31(23)40(29)38-28)21-8-10-24(11-9-21)35(18-34(3,43)19-35)39-32(41)25-6-4-5-7-26(25)33(39)42/h4-17,20,43H,18-19H2,1-3H3
InChIKeyPVFGFXSUYLLGBV-UHFFFAOYSA-N
XLogP6.83
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 58034665) is 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 CC(C)c1cc2ncc3cc(-c4ccsc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 PVFGFXSUYLLGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N5O3S/c1-20(2)28-15-29-36-16-23-14-27(22-12-13-44-17-22)30(37-31(23)40(29)38-28)21-8-10-24(11-9-21)35(18-34(3,43)19-35)39-32(41)25-6-4-5-7-26(25)33(39)42/h4-17,20,43H,18-19H2,1-3H3.
What are the key properties of 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 599.72 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-3-methyl-1-[4-(4-propan-2-yl-11-thiophen-3-yl-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 58034665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).