(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione

C26H35NO6 — CID 172640746

IUPAC(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C26H35NO6/c1-30-21-16-19-17-22(31-2)24(21)32-14-8-9-15-33-26(29)20-12-6-7-13-27(20)25(28)23(19)18-10-4-3-5-11-18/h8-9,16-18,20,23H,3-7,10-15H2,1-2H3/b9-8+/t20-,23-/m0/s1
InChIKeyDSNQSCQMELPHCS-WWQISKJESA-N
MW457.57 g/mol
LogP4.24
Rot. Bonds3

About (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione

(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione (PubChem CID 172640746) has the molecular formula C26H35NO6 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione.

Molecular Properties

Compound Name(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione
PubChem CID172640746
Molecular FormulaC26H35NO6
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione
SMILESCOc1cc2cc(OC)c1OC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1
InChIInChI=1S/C26H35NO6/c1-30-21-16-19-17-22(31-2)24(21)32-14-8-9-15-33-26(29)20-12-6-7-13-27(20)25(28)23(19)18-10-4-3-5-11-18/h8-9,16-18,20,23H,3-7,10-15H2,1-2H3/b9-8+/t20-,23-/m0/s1
InChIKeyDSNQSCQMELPHCS-WWQISKJESA-N
XLogP4.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-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 (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione?
The IUPAC name of (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione (CID 172640746) is (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione.
What is the SMILES notation for (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione?
The canonical SMILES for (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione is COc1cc2cc(OC)c1OC/C=C/COC(=O)[C@@H]1CCCCN1C(=O)[C@H]2C1CCCCC1.
What is the InChIKey of (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione?
The InChIKey is DSNQSCQMELPHCS-WWQISKJESA-N. The full InChI is InChI=1S/C26H35NO6/c1-30-21-16-19-17-22(31-2)24(21)32-14-8-9-15-33-26(29)20-12-6-7-13-27(20)25(28)23(19)18-10-4-3-5-11-18/h8-9,16-18,20,23H,3-7,10-15H2,1-2H3/b9-8+/t20-,23-/m0/s1.
What are the key properties of (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione?
(2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione has a molecular weight of 457.57 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,13E)-2-cyclohexyl-18,21-dimethoxy-11,16-dioxa-4-azatricyclo[15.2.2.04,9]henicosa-1(19),13,17,20-tetraene-3,10-dione is sourced from PubChem (CID 172640746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).