(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

C28H33N3O4 — CID 59686800

IUPAC(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4c(c3)OCCO4)cccc2[nH]1
InChIInChI=1S/C28H33N3O4/c1-19-13-24-25(29-19)7-4-8-26(24)35-18-23(32)17-30-15-22-6-3-2-5-21(30)16-31(22)20-9-10-27-28(14-20)34-12-11-33-27/h2-4,7-10,13-14,21-23,29,32H,5-6,11-12,15-18H2,1H3/b3-2-/t21-,22-,23-/m0/s1
InChIKeyVPGCYJOOKQAVIY-FUZVEXDQSA-N
MW475.59 g/mol
LogP3.90
Rot. Bonds6

About (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol

(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (PubChem CID 59686800) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
PubChem CID59686800
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol
SMILESCc1cc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4c(c3)OCCO4)cccc2[nH]1
InChIInChI=1S/C28H33N3O4/c1-19-13-24-25(29-19)7-4-8-26(24)35-18-23(32)17-30-15-22-6-3-2-5-21(30)16-31(22)20-9-10-27-28(14-20)34-12-11-33-27/h2-4,7-10,13-14,21-23,29,32H,5-6,11-12,15-18H2,1H3/b3-2-/t21-,22-,23-/m0/s1
InChIKeyVPGCYJOOKQAVIY-FUZVEXDQSA-N
XLogP3.90
TPSA70.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol (CID 59686800) is (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is Cc1cc2c(OC[C@@H](O)CN3C[C@@H]4C/C=C\C[C@H]3CN4c3ccc4c(c3)OCCO4)cccc2[nH]1.
What is the InChIKey of (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
The InChIKey is VPGCYJOOKQAVIY-FUZVEXDQSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19-13-24-25(29-19)7-4-8-26(24)35-18-23(32)17-30-15-22-6-3-2-5-21(30)16-31(22)20-9-10-27-28(14-20)34-12-11-33-27/h2-4,7-10,13-14,21-23,29,32H,5-6,11-12,15-18H2,1H3/b3-2-/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol?
(2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol has a molecular weight of 475.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,3Z,6S)-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]-3-[(2-methyl-1H-indol-4-yl)oxy]propan-2-ol is sourced from PubChem (CID 59686800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).