1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane

C27H32N18 — CID 130350266

IUPAC1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NNNN2)c1
InChIInChI=1S/C27H32N18/c1-4-19(28-22(7-1)25-31-37-38-32-25)16-43-10-12-44(17-20-5-2-8-23(29-20)26-33-39-40-34-26)14-15-45(13-11-43)18-21-6-3-9-24(30-21)27-35-41-42-36-27/h1-9,37-38H,10-18H2,(H,31,32)(H,33,34,39,40)(H,35,36,41,42)
InChIKeyXCSPFONXFWPSFQ-UHFFFAOYSA-N
MW608.68 g/mol
LogP-0.67
Rot. Bonds9

About 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane

1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane (PubChem CID 130350266) has the molecular formula C27H32N18 and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane.

Molecular Properties

Compound Name1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
PubChem CID130350266
Molecular FormulaC27H32N18
Molecular Weight608.68 g/mol
Exact Mass608.31
IUPAC Name1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane
SMILESc1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NNNN2)c1
InChIInChI=1S/C27H32N18/c1-4-19(28-22(7-1)25-31-37-38-32-25)16-43-10-12-44(17-20-5-2-8-23(29-20)26-33-39-40-34-26)14-15-45(13-11-43)18-21-6-3-9-24(30-21)27-35-41-42-36-27/h1-9,37-38H,10-18H2,(H,31,32)(H,33,34,39,40)(H,35,36,41,42)
InChIKeyXCSPFONXFWPSFQ-UHFFFAOYSA-N
XLogP-0.67
TPSA205.76 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The IUPAC name of 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane (CID 130350266) is 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane.
What is the SMILES notation for 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The canonical SMILES for 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane is c1cc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)nc(C2=NNNN2)c1.
What is the InChIKey of 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
The InChIKey is XCSPFONXFWPSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N18/c1-4-19(28-22(7-1)25-31-37-38-32-25)16-43-10-12-44(17-20-5-2-8-23(29-20)26-33-39-40-34-26)14-15-45(13-11-43)18-21-6-3-9-24(30-21)27-35-41-42-36-27/h1-9,37-38H,10-18H2,(H,31,32)(H,33,34,39,40)(H,35,36,41,42).
What are the key properties of 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane?
1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane has a molecular weight of 608.68 g/mol, XLogP of -0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2,3-dihydro-1H-tetrazol-5-yl)-2-pyridinyl]methyl]-4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonane is sourced from PubChem (CID 130350266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).