(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane

C20H33N3 — CID 44592810

IUPAC(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane
SMILESC1CCN2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@H]54)[C@H]2C1
InChIInChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyMRLGBUWOAFGOBH-HKFDWYQHSA-N
MW315.51 g/mol
LogP2.81
Rot. Bonds

About (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane

(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane (PubChem CID 44592810) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane.

Molecular Properties

Compound Name(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane
PubChem CID44592810
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane
SMILESC1CCN2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@H]54)[C@H]2C1
InChIInChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1
InChIKeyMRLGBUWOAFGOBH-HKFDWYQHSA-N
XLogP2.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane 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 (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane?
The IUPAC name of (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane (CID 44592810) is (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane.
What is the SMILES notation for (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane?
The canonical SMILES for (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane is C1CCN2C[C@]34C[C@H](C[C@@H]5CCCN([C@@H]6CCC[C@@H]3N6)[C@H]54)[C@H]2C1.
What is the InChIKey of (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane?
The InChIKey is MRLGBUWOAFGOBH-HKFDWYQHSA-N. The full InChI is InChI=1S/C20H33N3/c1-2-9-22-13-20-12-15(16(22)6-1)11-14-5-4-10-23(19(14)20)18-8-3-7-17(20)21-18/h14-19,21H,1-13H2/t14-,15-,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane?
(1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane has a molecular weight of 315.51 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,11S,13S,14R,21R)-7,19,23-triazahexacyclo[9.9.1.11,13.12,6.07,21.014,19]tricosane is sourced from PubChem (CID 44592810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).