(3S,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

C31H32N2O5 — CID 71759316

IUPAC(3S,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
InChIInChI=1S/C31H32N2O5/c1-21-10-6-8-14-25(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/h3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+/t21-,25+,26+/m0/s1
InChIKeyPKGGRPDYQUVPQM-TXNJPPGHSA-N
MW512.61 g/mol
LogP5.07
Rot. Bonds3

About (3S,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

(3S,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 71759316) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (3S,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(3S,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 CID71759316
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name(3S,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
InChIInChI=1S/C31H32N2O5/c1-21-10-6-8-14-25(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/h3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+/t21-,25+,26+/m0/s1
InChIKeyPKGGRPDYQUVPQM-TXNJPPGHSA-N
XLogP5.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,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

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Frequently Asked Questions

What is the IUPAC name of (3S,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 (3S,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 71759316) is (3S,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 (3S,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 (3S,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.
What is the InChIKey of (3S,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 PKGGRPDYQUVPQM-TXNJPPGHSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-21-10-6-8-14-25(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/h3-9,11-13,15-17,19,21,25-26H,10,14,18,20H2,1-2H3,(H,32,34)/b8-6+/t21-,25+,26+/m0/s1.
What are the key properties of (3S,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?
(3S,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 512.61 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,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 71759316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).