(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane

C20H33N3 — CID 132521315

IUPAC(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane
SMILESC1C[C@H]2CC[C@H]3N4CCCC[C@H]4[C@@H]4CCCN5C[C@@H](C1)[C@H]2N3[C@@H]45
InChIInChI=1S/C20H33N3/c1-2-12-22-17(8-1)16-7-4-11-21-13-15-6-3-5-14-9-10-18(22)23(19(14)15)20(16)21/h14-20H,1-13H2/t14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyIFCLIVLOEBMYOU-DTMQFJJTSA-N
MW315.51 g/mol
LogP3.11
Rot. Bonds

About (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane

(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane (PubChem CID 132521315) has the molecular formula C20H33N3 and a molecular weight of 315.51 g/mol. Its IUPAC name is (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane.

Molecular Properties

Compound Name(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane
PubChem CID132521315
Molecular FormulaC20H33N3
Molecular Weight315.51 g/mol
Exact Mass315.27
IUPAC Name(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane
SMILESC1C[C@H]2CC[C@H]3N4CCCC[C@H]4[C@@H]4CCCN5C[C@@H](C1)[C@H]2N3[C@@H]45
InChIInChI=1S/C20H33N3/c1-2-12-22-17(8-1)16-7-4-11-21-13-15-6-3-5-14-9-10-18(22)23(19(14)15)20(16)21/h14-20H,1-13H2/t14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyIFCLIVLOEBMYOU-DTMQFJJTSA-N
XLogP3.11
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane?
The IUPAC name of (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane (CID 132521315) is (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane.
What is the SMILES notation for (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane?
The canonical SMILES for (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane is C1C[C@H]2CC[C@H]3N4CCCC[C@H]4[C@@H]4CCCN5C[C@@H](C1)[C@H]2N3[C@@H]45.
What is the InChIKey of (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane?
The InChIKey is IFCLIVLOEBMYOU-DTMQFJJTSA-N. The full InChI is InChI=1S/C20H33N3/c1-2-12-22-17(8-1)16-7-4-11-21-13-15-6-3-5-14-9-10-18(22)23(19(14)15)20(16)21/h14-20H,1-13H2/t14-,15+,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane?
(5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane has a molecular weight of 315.51 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,12S,15S,19R,20S,22S)-1,11,21-triazahexacyclo[17.3.1.05,22.06,11.012,21.015,20]tricosane is sourced from PubChem (CID 132521315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).