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

C26H32N2O5 — CID 71759304

IUPAC(3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-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(=O)N2)c(OC)c1
InChIInChI=1S/C26H32N2O5/c1-17-10-6-8-12-22(20-15-14-19(31-4)16-24(20)32-5)27-25(29)18(2)28(3)26(30)21-11-7-9-13-23(21)33-17/h6-9,11,13-18,22H,10,12H2,1-5H3,(H,27,29)/b8-6-/t17-,18+,22+/m0/s1
InChIKeyPLLQGFFROYVUEK-QNXYNWSFSA-N
MW452.55 g/mol
LogP4.14
Rot. Bonds3

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

(3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759304) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

Compound Name(3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
PubChem CID71759304
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-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(=O)N2)c(OC)c1
InChIInChI=1S/C26H32N2O5/c1-17-10-6-8-12-22(20-15-14-19(31-4)16-24(20)32-5)27-25(29)18(2)28(3)26(30)21-11-7-9-13-23(21)33-17/h6-9,11,13-18,22H,10,12H2,1-5H3,(H,27,29)/b8-6-/t17-,18+,22+/m0/s1
InChIKeyPLLQGFFROYVUEK-QNXYNWSFSA-N
XLogP4.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-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,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The IUPAC name of (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759304) is (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-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,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The canonical SMILES for (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-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(=O)N2)c(OC)c1.
What is the InChIKey of (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
The InChIKey is PLLQGFFROYVUEK-QNXYNWSFSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-17-10-6-8-12-22(20-15-14-19(31-4)16-24(20)32-5)27-25(29)18(2)28(3)26(30)21-11-7-9-13-23(21)33-17/h6-9,11,13-18,22H,10,12H2,1-5H3,(H,27,29)/b8-6-/t17-,18+,22+/m0/s1.
What are the key properties of (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?
(3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 452.55 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,8R,11R)-8-(2,4-dimethoxyphenyl)-3,11,12-trimethyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).