(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C62H64N4O10 — CID 71760545

IUPAC(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.C[C@@H]1C/C=C\C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/2C31H32N2O5/c2*1-21-10-6-8-14-25(23-16-17-28-29(19-23)37-20-36-28)32-30(34)26(18-22-11-4-3-5-12-22)33(2)31(35)24-13-7-9-15-27(24)38-21/h2*3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+;8-6-/t2*21-,25-,26-/m11/s1
InChIKeyFABOVNWDNOXCFA-IFHPEJPLSA-N
MW1025.21 g/mol
LogP10.15
Rot. Bonds6

About (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71760545) has the molecular formula C62H64N4O10 and a molecular weight of 1025.21 g/mol. Its IUPAC name is (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71760545
Molecular FormulaC62H64N4O10
Molecular Weight1025.21 g/mol
Exact Mass1024.46
IUPAC Name(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESC[C@@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.C[C@@H]1C/C=C\C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1
InChIInChI=1S/2C31H32N2O5/c2*1-21-10-6-8-14-25(23-16-17-28-29(19-23)37-20-36-28)32-30(34)26(18-22-11-4-3-5-12-22)33(2)31(35)24-13-7-9-15-27(24)38-21/h2*3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+;8-6-/t2*21-,25-,26-/m11/s1
InChIKeyFABOVNWDNOXCFA-IFHPEJPLSA-N
XLogP10.15
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.21
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione 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 (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71760545) is (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.
What is the SMILES notation for (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is C[C@@H]1C/C=C/C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.C[C@@H]1C/C=C\C[C@H](c2ccc3c(c2)OCO3)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.
What is the InChIKey of (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is FABOVNWDNOXCFA-IFHPEJPLSA-N. The full InChI is InChI=1S/2C31H32N2O5/c2*1-21-10-6-8-14-25(23-16-17-28-29(19-23)37-20-36-28)32-30(34)26(18-22-11-4-3-5-12-22)33(2)31(35)24-13-7-9-15-27(24)38-21/h2*3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+;8-6-/t2*21-,25-,26-/m11/s1.
What are the key properties of (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 1025.21 g/mol, XLogP of 10.15, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5Z,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8R,11R)-8-(1,3-benzodioxol-5-yl)-11-benzyl-3,12-dimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71760545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).