(3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C28H36N2O5 — CID 71758946

IUPAC(3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCOc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-18(2)26-27(31)29-23(21-16-15-20(33-5)17-25(21)34-6)13-9-7-11-19(3)35-24-14-10-8-12-22(24)28(32)30(26)4/h7-10,12,14-19,23,26H,11,13H2,1-6H3,(H,29,31)/b9-7+/t19-,23+,26-/m0/s1
InChIKeyBFWSPGRNJVUHOI-VJGXJJJDSA-N
MW480.61 g/mol
LogP4.78
Rot. Bonds4

About (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71758946) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-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,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71758946
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name(3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
SMILESCOc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1
InChIInChI=1S/C28H36N2O5/c1-18(2)26-27(31)29-23(21-16-15-20(33-5)17-25(21)34-6)13-9-7-11-19(3)35-24-14-10-8-12-22(24)28(32)30(26)4/h7-10,12,14-19,23,26H,11,13H2,1-6H3,(H,29,31)/b9-7+/t19-,23+,26-/m0/s1
InChIKeyBFWSPGRNJVUHOI-VJGXJJJDSA-N
XLogP4.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-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 (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-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,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71758946) is (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-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,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-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,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is COc1ccc([C@H]2C/C=C/C[C@H](C)Oc3ccccc3C(=O)N(C)[C@@H](C(C)C)C(=O)N2)c(OC)c1.
What is the InChIKey of (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is BFWSPGRNJVUHOI-VJGXJJJDSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)26-27(31)29-23(21-16-15-20(33-5)17-25(21)34-6)13-9-7-11-19(3)35-24-14-10-8-12-22(24)28(32)30(26)4/h7-10,12,14-19,23,26H,11,13H2,1-6H3,(H,29,31)/b9-7+/t19-,23+,26-/m0/s1.
What are the key properties of (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 480.61 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5E,8R,11S)-8-(2,4-dimethoxyphenyl)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).