3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene

C21H31N5 — CID 21338352

IUPAC3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
SMILESC1=N/C2CCCCC2NCCNC2CCCCC2/N=C/c2cccc/1n2
InChIInChI=1S/C21H31N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,14-15,18-23H,1-4,8-13H2/b24-14+,25-15+
InChIKeyDGDDOFGDHMBTDE-KOJZRSEWSA-N
MW353.51 g/mol
LogP2.73
Rot. Bonds

About 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene

3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene (PubChem CID 21338352) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene.

Molecular Properties

Compound Name3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
PubChem CID21338352
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
SMILESC1=N/C2CCCCC2NCCNC2CCCCC2/N=C/c2cccc/1n2
InChIInChI=1S/C21H31N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,14-15,18-23H,1-4,8-13H2/b24-14+,25-15+
InChIKeyDGDDOFGDHMBTDE-KOJZRSEWSA-N
XLogP2.73
TPSA61.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene with MolForge

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Related Compounds

(1R)-2-N-[2-[[(1R,2R)-2-aminocyclohexyl]amino]ethyl]cyclohexane-1,2-diamine;bis(dichloromanganese);methane;(4R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene;(4R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;pyridine-2,6-dicarbaldehyde
CID 162269844
(4S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59602778
(4R,9S,14S,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 162300662
(14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59897822
dichloromanganese;10,13,26-triaza-3,20-diazoniatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene
CID 59891271
carbanide;manganese;(4R,9R,14R,19R)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 146901665
carbanide;manganese;(4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene;yttrium
CID 58292386
tetrakis(dichloromanganese);tetrakis((4S,9S,14S,19S)-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene)
CID 161374572
(2S,9R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 59867679
(2S,14R,19R,21R)-2,21-dimethyl-3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),22,24-triene
CID 58595835
(5aS,9aS)-3-phenyl-5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine
CID 11138846
(4S,9S,19S,24S)-3,10,18,25,31,32-hexazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 101400439

Frequently Asked Questions

What is the IUPAC name of 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene?
The IUPAC name of 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene (CID 21338352) is 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene.
What is the SMILES notation for 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene?
The canonical SMILES for 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene is C1=N/C2CCCCC2NCCNC2CCCCC2/N=C/c2cccc/1n2.
What is the InChIKey of 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene?
The InChIKey is DGDDOFGDHMBTDE-KOJZRSEWSA-N. The full InChI is InChI=1S/C21H31N5/c1-3-10-20-18(8-1)22-12-13-23-19-9-2-4-11-21(19)25-15-17-7-5-6-16(26-17)14-24-20/h5-7,14-15,18-23H,1-4,8-13H2/b24-14+,25-15+.
What are the key properties of 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene?
3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene has a molecular weight of 353.51 g/mol, XLogP of 2.73, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,13,20,26-pentazatetracyclo[20.3.1.04,9.014,19]hexacosa-1(26),2,20,22,24-pentaene is sourced from PubChem (CID 21338352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).