7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C28H29ClN6O3 — CID 70293976

IUPAC7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccc(-c2cc(-c3nnc4n3CCN(C3CCC(CN)(c5cccc(Cl)c5)CC3)C4=O)on2)cc1
InChIInChI=1S/C28H29ClN6O3/c1-37-22-7-5-18(6-8-22)23-16-24(38-33-23)25-31-32-26-27(36)34(13-14-35(25)26)21-9-11-28(17-30,12-10-21)19-3-2-4-20(29)15-19/h2-8,15-16,21H,9-14,17,30H2,1H3
InChIKeyCAJVMYZNGSLQEF-UHFFFAOYSA-N
MW533.03 g/mol
LogP4.56
Rot. Bonds6

About 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 70293976) has the molecular formula C28H29ClN6O3 and a molecular weight of 533.03 g/mol. Its IUPAC name is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID70293976
Molecular FormulaC28H29ClN6O3
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC Name7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1ccc(-c2cc(-c3nnc4n3CCN(C3CCC(CN)(c5cccc(Cl)c5)CC3)C4=O)on2)cc1
InChIInChI=1S/C28H29ClN6O3/c1-37-22-7-5-18(6-8-22)23-16-24(38-33-23)25-31-32-26-27(36)34(13-14-35(25)26)21-9-11-28(17-30,12-10-21)19-3-2-4-20(29)15-19/h2-8,15-16,21H,9-14,17,30H2,1H3
InChIKeyCAJVMYZNGSLQEF-UHFFFAOYSA-N
XLogP4.56
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Related Compounds

7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350331
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(1H-indol-2-ylmethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 70296213
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 70296560
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;tert-butyl N-[[1-(3-chlorophenyl)-4-[8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]methyl]carbamate
CID 158359792
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-butylimidazolidin-2-one
CID 71184611
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
CID 70295374
methyl 5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylate
CID 71184587
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
methyl 6-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 71184657
(8aR)-2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 70297118
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532

Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 70293976) is 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccc(-c2cc(-c3nnc4n3CCN(C3CCC(CN)(c5cccc(Cl)c5)CC3)C4=O)on2)cc1.
What is the InChIKey of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is CAJVMYZNGSLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3/c1-37-22-7-5-18(6-8-22)23-16-24(38-33-23)25-31-32-26-27(36)34(13-14-35(25)26)21-9-11-28(17-30,12-10-21)19-3-2-4-20(29)15-19/h2-8,15-16,21H,9-14,17,30H2,1H3.
What are the key properties of 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 533.03 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 70293976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).