7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

C24H27IN6O — CID 89368064

IUPAC7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESNCC1(c2cccc(CI)c2)CCC(N2Cc3nnc(-c4ccccn4)n3CC2=O)CC1
InChIInChI=1S/C24H27IN6O/c25-13-17-4-3-5-18(12-17)24(16-26)9-7-19(8-10-24)30-14-21-28-29-23(31(21)15-22(30)32)20-6-1-2-11-27-20/h1-6,11-12,19H,7-10,13-16,26H2
InChIKeyQOEVAANVLCEQHU-UHFFFAOYSA-N
MW542.43 g/mol
LogP3.46
Rot. Bonds5

About 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one

7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (PubChem CID 89368064) has the molecular formula C24H27IN6O and a molecular weight of 542.43 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
PubChem CID89368064
Molecular FormulaC24H27IN6O
Molecular Weight542.43 g/mol
Exact Mass542.13
IUPAC Name7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
SMILESNCC1(c2cccc(CI)c2)CCC(N2Cc3nnc(-c4ccccn4)n3CC2=O)CC1
InChIInChI=1S/C24H27IN6O/c25-13-17-4-3-5-18(12-17)24(16-26)9-7-19(8-10-24)30-14-21-28-29-23(31(21)15-22(30)32)20-6-1-2-11-27-20/h1-6,11-12,19H,7-10,13-16,26H2
InChIKeyQOEVAANVLCEQHU-UHFFFAOYSA-N
XLogP3.46
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The IUPAC name of 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one (CID 89368064) is 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is NCC1(c2cccc(CI)c2)CCC(N2Cc3nnc(-c4ccccn4)n3CC2=O)CC1.
What is the InChIKey of 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
The InChIKey is QOEVAANVLCEQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27IN6O/c25-13-17-4-3-5-18(12-17)24(16-26)9-7-19(8-10-24)30-14-21-28-29-23(31(21)15-22(30)32)20-6-1-2-11-27-20/h1-6,11-12,19H,7-10,13-16,26H2.
What are the key properties of 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one?
7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one has a molecular weight of 542.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-[3-(iodomethyl)phenyl]cyclohexyl]-3-pyridin-2-yl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one is sourced from PubChem (CID 89368064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).