(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene

C26H30N6 — CID 11258863

IUPAC(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene
SMILESC1=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2
InChIInChI=1S/C26H30N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,15-18,23-26H,1-4,11-14H2/b27-15-,28-16+,29-17+,30-18-/t23-,24-,25+,26+
InChIKeyJUWUSYVZPJNZEP-MSICHYCLSA-N
MW426.57 g/mol
LogP4.49
Rot. Bonds

About (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene

(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene (PubChem CID 11258863) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene.

Molecular Properties

Compound Name(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene
PubChem CID11258863
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene
SMILESC1=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2
InChIInChI=1S/C26H30N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,15-18,23-26H,1-4,11-14H2/b27-15-,28-16+,29-17+,30-18-/t23-,24-,25+,26+
InChIKeyJUWUSYVZPJNZEP-MSICHYCLSA-N
XLogP4.49
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene?
The IUPAC name of (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene (CID 11258863) is (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene.
What is the SMILES notation for (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene?
The canonical SMILES for (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene is C1=N\[C@H]2CCCC[C@@H]2/N=C/c2cccc(n2)/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cccc/1n2.
What is the InChIKey of (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene?
The InChIKey is JUWUSYVZPJNZEP-MSICHYCLSA-N. The full InChI is InChI=1S/C26H30N6/c1-2-12-24-23(11-1)27-15-19-7-5-9-21(31-19)17-29-25-13-3-4-14-26(25)30-18-22-10-6-8-20(32-22)16-28-24/h5-10,15-18,23-26H,1-4,11-14H2/b27-15-,28-16+,29-17+,30-18-/t23-,24-,25+,26+.
What are the key properties of (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene?
(4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene has a molecular weight of 426.57 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9S,19R,24R)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),2,10,12(32),13,15,17,25,27,29-decaene is sourced from PubChem (CID 11258863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).