(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane

C28H50N2O2 — CID 35025520

IUPAC(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
SMILESC1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@H]4CCCN5CC[C@@H](CC1)O[C@H]45)O[C@H]23
InChIInChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyPQYOPBRFUUEHRC-BQXGFVACSA-N
MW446.72 g/mol
LogP6.34
Rot. Bonds

About (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane

(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane (PubChem CID 35025520) has the molecular formula C28H50N2O2 and a molecular weight of 446.72 g/mol. Its IUPAC name is (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane.

Molecular Properties

Compound Name(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
PubChem CID35025520
Molecular FormulaC28H50N2O2
Molecular Weight446.72 g/mol
Exact Mass446.39
IUPAC Name(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane
SMILESC1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@H]4CCCN5CC[C@@H](CC1)O[C@H]45)O[C@H]23
InChIInChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24-,25+,26+,27+,28+/m0/s1
InChIKeyPQYOPBRFUUEHRC-BQXGFVACSA-N
XLogP6.34
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane 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 (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane?
The IUPAC name of (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane (CID 35025520) is (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane.
What is the SMILES notation for (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane?
The canonical SMILES for (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane is C1CCC[C@H]2CCCN3CC[C@@H](CCCCCC[C@H]4CCCN5CC[C@@H](CC1)O[C@H]45)O[C@H]23.
What is the InChIKey of (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane?
The InChIKey is PQYOPBRFUUEHRC-BQXGFVACSA-N. The full InChI is InChI=1S/C28H50N2O2/c1-3-7-15-25-17-21-30-20-10-14-24(28(30)31-25)12-6-2-4-8-16-26-18-22-29-19-9-13-23(11-5-1)27(29)32-26/h23-28H,1-22H2/t23-,24-,25+,26+,27+,28+/m0/s1.
What are the key properties of (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane?
(1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane has a molecular weight of 446.72 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10R,15S,22R,29R)-9,30-dioxa-11,25-diazapentacyclo[20.6.2.28,11.010,15.025,29]dotriacontane is sourced from PubChem (CID 35025520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).