2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one

C37H31N5O3 — CID 91190103

IUPAC2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6O)COC(C6CC6)C5)cc4)nc3n2n1
InChIInChI=1S/C37H31N5O3/c1-22-17-32-38-20-26-18-30(23-7-3-2-4-8-23)33(39-34(26)42(32)40-22)25-13-15-27(16-14-25)37(19-31(45-21-37)24-11-12-24)41-35(43)28-9-5-6-10-29(28)36(41)44/h2-10,13-18,20,24,31,35,43H,11-12,19,21H2,1H3
InChIKeyRGFHQKDQHITREF-UHFFFAOYSA-N
MW593.69 g/mol
LogP6.46
Rot. Bonds5

About 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one

2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one (PubChem CID 91190103) has the molecular formula C37H31N5O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one
PubChem CID91190103
Molecular FormulaC37H31N5O3
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC Name2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one
SMILESCc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6O)COC(C6CC6)C5)cc4)nc3n2n1
InChIInChI=1S/C37H31N5O3/c1-22-17-32-38-20-26-18-30(23-7-3-2-4-8-23)33(39-34(26)42(32)40-22)25-13-15-27(16-14-25)37(19-31(45-21-37)24-11-12-24)41-35(43)28-9-5-6-10-29(28)36(41)44/h2-10,13-18,20,24,31,35,43H,11-12,19,21H2,1H3
InChIKeyRGFHQKDQHITREF-UHFFFAOYSA-N
XLogP6.46
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one (CID 91190103) is 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6O)COC(C6CC6)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one?
The InChIKey is RGFHQKDQHITREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O3/c1-22-17-32-38-20-26-18-30(23-7-3-2-4-8-23)33(39-34(26)42(32)40-22)25-13-15-27(16-14-25)37(19-31(45-21-37)24-11-12-24)41-35(43)28-9-5-6-10-29(28)36(41)44/h2-10,13-18,20,24,31,35,43H,11-12,19,21H2,1H3.
What are the key properties of 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one?
2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one has a molecular weight of 593.69 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-[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]oxolan-3-yl]-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 91190103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).